BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 50314720 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccnc1)C(O)=O InChI=1S/C12H13NO5/c14-9-5-12(18,11(16)17)4-8(10(9)15)7-2-1-3-13-6-7/h1-4,6,9-10,14-15,18H,5H2,(H,16,17)/t9-,10-,12+/m1/s1 UENDUKMAYCPERY-FOGDFJRCSA-N 50170800 (1R,4R,5R)-1,4,5-Trihydroxy-3-pyridin-3-yl-cyclohex-2-enecarboxylic acid::CHEMBL425726 3-dehydroquinate dehydratase Mycobacterium tuberculosis 45000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170800 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170800&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480949 104057180 CHEMBL425726 ZINC13648330 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314721 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)C(F)(F)F)C(O)=O InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-2-7(4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1 OPAACZWTUWGSBE-WZRBSPASSA-N 50170801 (1R,4R,5R)-1,4,5-Trihydroxy-3-(3-trifluoromethyl-phenyl)-cyclohex-2-enecarboxylic acid::CHEMBL189859 3-dehydroquinate dehydratase Mycobacterium tuberculosis 2125 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170801 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170801&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480944 104057181 CHEMBL189859 ZINC13648314 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314722 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(F)c1)C(O)=O InChI=1S/C13H13FO5/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1 AHQLCPFPDWHLFD-WZRBSPASSA-N 50170802 (1R,4R,5R)-3-(3-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid::CHEMBL362505 3-dehydroquinate dehydratase Mycobacterium tuberculosis 1500 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170802 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170802&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480943 104057182 CHEMBL362505 ZINC13648311 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314723 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccc(F)cc1)C(O)=O InChI=1S/C13H13FO5/c14-8-3-1-7(2-4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1 SYASNCLOYWGRTC-WZRBSPASSA-N 50170803 (1R,4R,5R)-3-(4-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid::CHEMBL362122 3-dehydroquinate dehydratase Mycobacterium tuberculosis 1800 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170803 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170803&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480941 104057183 CHEMBL362122 ZINC13648306 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314724 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccsc1)C(O)=O InChI=1S/C11H12O5S/c12-8-4-11(16,10(14)15)3-7(9(8)13)6-1-2-17-5-6/h1-3,5,8-9,12-13,16H,4H2,(H,14,15)/t8-,9-,11+/m1/s1 GBDBAYKVUXPELE-KKZNHRDASA-N 50170804 (1R,4R,5R)-1,4,5-Trihydroxy-3-thiophen-3-yl-cyclohex-2-enecarboxylic acid::CHEMBL188158 3-dehydroquinate dehydratase Mycobacterium tuberculosis 590 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170804 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170804&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480948 104057184 CHEMBL188158 ZINC13648327 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314725 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccc(cc1)C(F)(F)F)C(O)=O InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-7(2-4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1 SCBHLFBEBYRKEK-WZRBSPASSA-N 50170805 (1R,4R,5R)-1,4,5-Trihydroxy-3-(4-trifluoromethyl-phenyl)-cyclohex-2-enecarboxylic acid::CHEMBL362504 3-dehydroquinate dehydratase Mycobacterium tuberculosis 17000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170805 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170805&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480942 104057185 CHEMBL362504 ZINC13648308 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314726 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)C(O)=O)C(O)=O InChI=1S/C14H14O7/c15-10-6-14(21,13(19)20)5-9(11(10)16)7-2-1-3-8(4-7)12(17)18/h1-5,10-11,15-16,21H,6H2,(H,17,18)(H,19,20)/t10-,11-,14+/m1/s1 UHMJIKHXQKZWMY-GYSYKLTISA-N 50170806 3-((3R,5R,6R)-3-Carboxy-3,5,6-trihydroxy-cyclohex-1-enyl)-benzoic acid::CHEMBL190424 3-dehydroquinate dehydratase Mycobacterium tuberculosis 150000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170806 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170806&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480946 104057186 CHEMBL190424 ZINC13648322 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314727 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cc(F)cc(F)c1)C(O)=O InChI=1S/C13H12F2O5/c14-7-1-6(2-8(15)3-7)9-4-13(20,12(18)19)5-10(16)11(9)17/h1-4,10-11,16-17,20H,5H2,(H,18,19)/t10-,11-,13+/m1/s1 HUDLVPWXKFMNTQ-WZRBSPASSA-N 50170807 (1R,4R,5R)-3-(3,5-Difluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid::CHEMBL187999 3-dehydroquinate dehydratase Mycobacterium tuberculosis 2440 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170807 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170807&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480947 104057187 CHEMBL187999 ZINC13648325 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314728 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccccc1)C(O)=O InChI=1S/C13H14O5/c14-10-7-13(18,12(16)17)6-9(11(10)15)8-4-2-1-3-5-8/h1-6,10-11,14-15,18H,7H2,(H,16,17)/t10-,11-,13+/m1/s1 AYGIVMMGRZDUTI-WZRBSPASSA-N 50170808 (1R,4R,5R)-1,4,5-Trihydroxy-3-phenyl-cyclohex-2-enecarboxylic acid::CHEMBL361695 3-dehydroquinate dehydratase Mycobacterium tuberculosis 1500 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170808 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170808&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480940 104057188 CHEMBL361695 ZINC13648303 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314729 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)[N+]([O-])=O)C(O)=O InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1 AZKBVJLQNQFBRJ-WZRBSPASSA-N 50170809 (1R,4R,5R)-1,4,5-Trihydroxy-3-(3-nitro-phenyl)-cyclohex-2-enecarboxylic acid::CHEMBL188524 3-dehydroquinate dehydratase Mycobacterium tuberculosis 54 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170809 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170809&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480945 104057189 CHEMBL188524 ZINC13648319 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314730 ONC1C[C@](O)(CC(=O)[C@@H]1O)C(O)=O InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h3,5,8,10,13-14H,1-2H2,(H,11,12)/t3?,5-,7+/m1/s1 GHDVXWJMSLWGGL-BUMVPUIUSA-N 50170810 (1S,3R,4R)-1,3,4-Trihydroxy-5-hydroxyimino-cyclohexanecarboxylic acid::3-HYDROXYIMINO QUINIC ACID::CHEMBL363381 3-dehydroquinate dehydratase Mycobacterium tuberculosis 20000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170810 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170810&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91936541 104057190 CHEMBL363381 ZINC13524971 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314731 O[C@@H]1C[C@@](O)(C=C(F)[C@H]1O)C(O)=O InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1 DGZQZSSRYAJDAX-XAHCXIQSSA-N 50170813 (1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid::2-ANHYDRO-3-FLUORO-QUINIC ACID::CHEMBL365468 3-dehydroquinate dehydratase Mycobacterium tuberculosis 10000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170813 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170813&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search FA3 1V1J 448993 104057193 CHEMBL365468 ZINC05851382 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314732 O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1 VTEDVYGIJPLVFF-XAHCXIQSSA-N 50170812 (1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxylic acid::2,3 -ANHYDRO-QUINIC ACID::2,3-anhydroquinic acid::CHEMBL190265 3-dehydroquinate dehydratase Mycobacterium tuberculosis 200000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170812 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170812&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search FA1 3N7A,2C57,1GU1,1H0R 445905 104057192 CHEMBL190265 ZINC05851386 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314733 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(O)c1)C(O)=O InChI=1S/C13H14O6/c14-8-3-1-2-7(4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,14-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1 XHSZRILSOKSGFY-WZRBSPASSA-N 50170811 (1R,4R,5R)-1,4,5-Trihydroxy-3-(3-hydroxy-phenyl)-cyclohex-2-enecarboxylic acid::CHEMBL189015 3-dehydroquinate dehydratase Mycobacterium tuberculosis 95000 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170811 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170811&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 11196378 104057191 CHEMBL189015 ZINC13648317 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50314734 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1ccoc1)C(O)=O InChI=1S/C11H12O6/c12-8-4-11(16,10(14)15)3-7(9(8)13)6-1-2-17-5-6/h1-3,5,8-9,12-13,16H,4H2,(H,14,15)/t8-,9-,11+/m1/s1 NCNFPCUXYZKRRC-KKZNHRDASA-N 50170814 (1R,4R,5R)-3-Furan-3-yl-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid::CHEMBL365959 3-dehydroquinate dehydratase Mycobacterium tuberculosis 830 8.2 ChEMBL 10.1021/jm0501836 10.7270/Q2RX9BMC 16033267 Sanchez-Sixto, C; Prazeres, VF; Castedo, L; Lamb, H; Hawkins, AR; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170814 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170814&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6483679 104057194 CHEMBL365959 ZINC13648333 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50337876 O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1 VTEDVYGIJPLVFF-XAHCXIQSSA-N 50170812 (1R,4R,5R)-1,4,5-Trihydroxy-cyclohex-2-enecarboxylic acid::2,3 -ANHYDRO-QUINIC ACID::2,3-anhydroquinic acid::CHEMBL190265 3-dehydroquinate dehydratase Mycobacterium tuberculosis 200000 ChEMBL 10.1021/jm0505361 10.7270/Q27P8XZF 16480265 Robinson, DA; Stewart, KA; Price, NC; Chalk, PA; Coggins, JR; Lapthorn, AJ University of Glasgow http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170812 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170812&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search FA1 3N7A,2C57,1GU1,1H0R 445905 104057192 CHEMBL190265 ZINC05851386 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657785 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccs1)C(O)=O InChI=1S/C11H12O5S/c12-7-5-11(16,10(14)15)4-6(9(7)13)8-2-1-3-17-8/h1-4,7,9,12-13,16H,5H2,(H,14,15)/t7-,9-,11+/m1/s1 WVCLOPJCJZRGSN-ZOFUNIGCSA-N 50352028 CHEMBL1823557 3-dehydroquinate dehydratase Mycobacterium tuberculosis 250 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352028 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352028&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 24857914 136358714 CHEMBL1823557 ZINC72180993 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657786 O[C@@H]1C[C@@](O)(C=C(\C=C\COc2ccc(F)cc2)[C@H]1O)C(O)=O InChI=1S/C16H17FO6/c17-11-3-5-12(6-4-11)23-7-1-2-10-8-16(22,15(20)21)9-13(18)14(10)19/h1-6,8,13-14,18-19,22H,7,9H2,(H,20,21)/b2-1+/t13-,14-,16+/m1/s1 XOSLAWHUCVDCJK-IOFCFPLSSA-N 50352029 CHEMBL1823558 3-dehydroquinate dehydratase Mycobacterium tuberculosis 120 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352029 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352029&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 17756720 136358715 CHEMBL1823558 ZINC72180994 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657787 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cn(nn1)-c1ccccc1)C(O)=O InChI=1S/C15H15N3O5/c19-12-7-15(23,14(21)22)6-10(13(12)20)11-8-18(17-16-11)9-4-2-1-3-5-9/h1-6,8,12-13,19-20,23H,7H2,(H,21,22)/t12-,13-,15+/m1/s1 FLIDIIDIPNIAQH-NFAWXSAZSA-N 50352030 CHEMBL1823559 3-dehydroquinate dehydratase Mycobacterium tuberculosis 39 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352030 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352030&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 56662152 136358716 CHEMBL1823559 ZINC72180620 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657788 O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccccc3s2)[C@H]1O)C([O-])=O InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-10-5-9-3-1-2-4-13(9)23-10/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1 SLWSCMYOLNIMDK-DIOULYMOSA-M 50303445 CHEMBL567563::Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3-(benzo[b]thiophen-2-yl)methoxycyclohexan-1-carboxylate 3-dehydroquinate dehydratase Mycobacterium tuberculosis 28 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50303445 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50303445&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91933964 104157806 CHEMBL567563 ZINC45254079 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657789 Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/p-1/t12-,15+,17-/m1/s1 BNUWPGVZRDEWEX-ISTRZQFTSA-M 50303444 CHEMBL567564::Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3-(5-methylbenzo[b]-thiophen-2-yl)methoxycyclohexan-1-carboxylate 3-dehydroquinate dehydratase Mycobacterium tuberculosis 42.5 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50303444 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50303444&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 72199444 104157805 CHEMBL567564 ZINC45254081 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657790 O[C@@H]1C[C@@](O)(C=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O)C([O-])=O InChI=1S/C16H15ClO6S/c17-9-2-1-8-3-10(24-13(8)4-9)7-23-12-6-16(22,15(20)21)5-11(18)14(12)19/h1-4,6,11,14,18-19,22H,5,7H2,(H,20,21)/p-1/t11-,14+,16-/m1/s1 AZGVCBKSNIUMDH-DIOULYMOSA-M 50352031 CHEMBL1823560 3-dehydroquinate dehydratase Mycobacterium tuberculosis 35 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352031 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352031&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930795 136358717 CHEMBL1823560 ZINC72104582 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657791 O[C@@H]1C[C@@](O)(C=C(OCc2ccc3sccc3c2)[C@H]1O)C([O-])=O InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/p-1/t11-,14+,16-/m1/s1 YCLJFMJKTPJICS-DIOULYMOSA-M 50303446 CHEMBL576247::Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3-[(benzo[b]tiophen-5-yl)methoxy]cyclohex-2-en-1-carboxylate 3-dehydroquinate dehydratase Mycobacterium tuberculosis 31 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50303446 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50303446&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91933965 104157807 CHEMBL576247 ZINC45289592 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657792 O[C@@H]1C[C@@](O)(C=C(OCc2ccc3ccccc3c2)[C@H]1O)C([O-])=O InChI=1S/C18H18O6/c19-14-8-18(23,17(21)22)9-15(16(14)20)24-10-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,14,16,19-20,23H,8,10H2,(H,21,22)/p-1/t14-,16+,18-/m1/s1 QBMWPPSOFKSHDG-UWWQBHOKSA-M 50352032 CHEMBL1823561 3-dehydroquinate dehydratase Mycobacterium tuberculosis 35 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352032 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352032&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930796 136358718 CHEMBL1823561 ZINC72106415 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657793 O[C@@H]1C[C@@](O)(C=C(OCc2cccs2)[C@H]1O)C([O-])=O InChI=1S/C12H14O6S/c13-8-4-12(17,11(15)16)5-9(10(8)14)18-6-7-2-1-3-19-7/h1-3,5,8,10,13-14,17H,4,6H2,(H,15,16)/p-1/t8-,10+,12-/m1/s1 CSDNNYWMDMQQHS-UBHAPETDSA-M 50303443 CHEMBL567136::Sodium(1R,4S,5R)-1,4-Dihydroxy-3-(thien-3-yl)methoxycyclohex-2-en-1-carboxylate 3-dehydroquinate dehydratase Mycobacterium tuberculosis 235 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50303443 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50303443&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91933963 104157804 CHEMBL567136 ZINC45245386 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657794 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccccc3s2)=C(OCc2cc3ccccc3s2)[C@H]1O InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-16-9-14-5-1-3-7-20(14)32-16)23(22(19)27)31-13-17-10-15-6-2-4-8-21(15)33-17/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1 VMBRHYUYQSLVDS-RZTXVSJASA-M 50352033 CHEMBL1823562 3-dehydroquinate dehydratase Mycobacterium tuberculosis 40 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352033 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352033&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930797 136358719 CHEMBL1823562 ZINC72105151 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657795 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cc3ccc(Cl)cc3s2)=C(OCc2cc3ccc(Cl)cc3s2)[C@H]1O InChI=1S/C25H20Cl2O6S2/c26-14-3-1-12-5-16(34-20(12)7-14)9-18-23(22(29)19(28)10-25(18,32)24(30)31)33-11-17-6-13-2-4-15(27)8-21(13)35-17/h1-8,19,22,28-29,32H,9-11H2,(H,30,31)/p-1/t19-,22+,25-/m1/s1 MVWASEJFKBUTLD-RZTXVSJASA-M 50352034 CHEMBL1823564 3-dehydroquinate dehydratase Mycobacterium tuberculosis 1100 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352034 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352034&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930798 136358720 CHEMBL1823564 ZINC72105313 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657796 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2ccc3sccc3c2)[C@H]1O InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/p-1/t19-,22+,25-/m1/s1 MGSLLSIRNDMRFT-RZTXVSJASA-M 50352021 CHEMBL1823565 3-dehydroquinate dehydratase Mycobacterium tuberculosis 440 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352021 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352021&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 72199627 136358707 CHEMBL1823565 ZINC72104787 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657797 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3ccccc3c2)=C(OCc2ccc3ccccc3c2)[C@H]1O InChI=1S/C29H26O6/c30-25-16-29(34,28(32)33)24(15-18-9-11-20-5-1-3-7-22(20)13-18)27(26(25)31)35-17-19-10-12-21-6-2-4-8-23(21)14-19/h1-14,25-26,30-31,34H,15-17H2,(H,32,33)/p-1/t25-,26+,29-/m1/s1 DWNUKVKPJRKVCR-UWPQIUOOSA-M 50352022 CHEMBL1823566 3-dehydroquinate dehydratase Mycobacterium tuberculosis 6000 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352022 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352022&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930790 136358708 CHEMBL1823566 ZINC72106719 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657798 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cccs2)=C(OCc2cccs2)[C@H]1O InChI=1S/C17H18O6S2/c18-13-8-17(22,16(20)21)12(7-10-3-1-5-24-10)15(14(13)19)23-9-11-4-2-6-25-11/h1-6,13-14,18-19,22H,7-9H2,(H,20,21)/p-1/t13-,14+,17-/m1/s1 NCGFBINGTIYVBQ-JKIFEVAISA-M 50352023 CHEMBL1823567 3-dehydroquinate dehydratase Mycobacterium tuberculosis 5100 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352023 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352023&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930791 136358709 CHEMBL1823567 ZINC72105149 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657799 O[C@@H]1C[C@](O)(C([O-])=O)C(CC=C)=C(OCc2cc3ccccc3s2)[C@H]1O InChI=1S/C19H20O6S/c1-2-5-13-17(16(21)14(20)9-19(13,24)18(22)23)25-10-12-8-11-6-3-4-7-15(11)26-12/h2-4,6-8,14,16,20-21,24H,1,5,9-10H2,(H,22,23)/p-1/t14-,16+,19-/m1/s1 LHGICBRRMGEZTJ-SIXWZSSISA-M 50352024 CHEMBL1823568 3-dehydroquinate dehydratase Mycobacterium tuberculosis 1240 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352024 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352024&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930792 136358710 CHEMBL1823568 ZINC72104788 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657800 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2cccs2)=C(OCc2cc3ccccc3s2)[C@H]1O InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1 ILDPLWRWUROBLZ-PLMTUMEDSA-M 50352025 CHEMBL1823569 3-dehydroquinate dehydratase Mycobacterium tuberculosis 250 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352025 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352025&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 72199628 136358711 CHEMBL1823569 ZINC72104825 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657801 Cc1ccc2sc(CC3=C(OCc4cccs4)[C@@H](O)[C@H](O)C[C@]3(O)C([O-])=O)cc2c1 InChI=1S/C22H22O6S2/c1-12-4-5-18-13(7-12)8-15(30-18)9-16-20(28-11-14-3-2-6-29-14)19(24)17(23)10-22(16,27)21(25)26/h2-8,17,19,23-24,27H,9-11H2,1H3,(H,25,26)/p-1/t17-,19+,22-/m1/s1 OADHYWHGZRSHLB-ZWCUEREDSA-M 50352026 CHEMBL1823570 3-dehydroquinate dehydratase Mycobacterium tuberculosis 870 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352026 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352026&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930793 136358712 CHEMBL1823570 ZINC72105066 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657802 O[C@@H]1C[C@](O)(C([O-])=O)C(Cc2ccc3sccc3c2)=C(OCc2cccs2)[C@H]1O InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-12-3-4-17-13(8-12)5-7-29-17)19(18(16)23)27-11-14-2-1-6-28-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/p-1/t16-,18+,21-/m1/s1 WMVCHTVGMSAHHM-PLMTUMEDSA-M 50352027 CHEMBL1823571 3-dehydroquinate dehydratase Mycobacterium tuberculosis 59 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352027 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352027&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930794 136358713 CHEMBL1823571 ZINC72106244 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657805 O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)[N+]([O-])=O)C(O)=O InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-9(11(10)16)7-2-1-3-8(4-7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1 AZKBVJLQNQFBRJ-WZRBSPASSA-N 50170809 (1R,4R,5R)-1,4,5-Trihydroxy-3-(3-nitro-phenyl)-cyclohex-2-enecarboxylic acid::CHEMBL188524 3-dehydroquinate dehydratase Mycobacterium tuberculosis 54 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50170809 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50170809&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 6480945 104057189 CHEMBL188524 ZINC13648319 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016 50657807 Cc1ccc2sc(COC3=C(Cc4cc5cc(C)ccc5s4)[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 InChI=1S/C27H26O6S2/c1-14-3-5-22-16(7-14)9-18(34-22)11-20-25(24(29)21(28)12-27(20,32)26(30)31)33-13-19-10-17-8-15(2)4-6-23(17)35-19/h3-10,21,24,28-29,32H,11-13H2,1-2H3,(H,30,31)/p-1/t21-,24+,27-/m1/s1 RONQDXDNSCNTMK-SSEPRJSISA-M 50352020 CHEMBL1823563 3-dehydroquinate dehydratase Mycobacterium tuberculosis 188 ChEMBL 10.1021/jm2006063 10.7270/Q2XS5VSG 21780742 Tizon, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; Gonzalez-Bello, C Universidad de Santiago de Compostela http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50352020 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50002926&target=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50352020&enzyme=3-dehydroquinate+dehydratase&column=ki&startPg=0&Increment=50&submit=Search 91930789 136358706 CHEMBL1823563 ZINC72104572 1 MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT 1H05,1H0R,1H0S,2DHQ,2XB8,2Y71,2Y76,2Y77,3N59,3N76,3N7A,3N86,3N87,3N8K,3N8N,4B6O,4B6P,4B6Q,4CIV,4CIW,4CIX,4CIY,4CKY,4CL0,4KI7,4KIU,4KIW 3-dehydroquinate dehydratase AROQ_MYCTU P9WPX7 L0TCT6 P0A4Z6 P36918 P95016