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 50211585 NCCCOc1c(Br)cc(CC(N=O)C(=O)NCCCCC(N)=N)cc1Br InChI=1S/C17H25Br2N5O3/c18-12-8-11(9-13(19)16(12)27-7-3-5-20)10-14(24-26)17(25)23-6-2-1-4-15(21)22/h8-9,14H,1-7,10,20H2,(H3,21,22)(H,23,25) BXICINMAAGMXTA-UHFFFAOYSA-N 50117077 3-[4-(3-Amino-propoxy)-3,5-dibromo-phenyl]-N-(4-carbamimidoyl-butyl)-2-[(E)-hydroxyimino]-propionamide::CHEMBL79781 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2800 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117077 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117077&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932035 104010702 CHEMBL79781 ZINC13476560 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211586 Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1 InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23) AXOVZYMEJKWZRF-UHFFFAOYSA-N 50117078 CHEMBL197081::CHEMBL312123::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-chloro-4-hydroxy-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 35000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117078 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117078&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932036 104010703 CHEMBL197081CHEMBL312123 C15496 ZINC26497831 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211587 Oc1ccc(CC(N=O)C(=O)NCCSSc2ccc(F)cc2)cc1Cl InChI=1S/C17H16ClFN2O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10H2,(H,20,23) SYUMKCHRGGQZJN-UHFFFAOYSA-N 50117079 3-(3-Chloro-4-hydroxy-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL81695 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 37000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117079 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117079&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932037 104010704 CHEMBL81695 C15496 ZINC26495880 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211588 Fc1ccc(SSCCNC(=O)C(Cc2cc(F)cc(F)c2)N=O)cc1 InChI=1S/C17H15F3N2O2S2/c18-12-1-3-15(4-2-12)26-25-6-5-21-17(23)16(22-24)9-11-7-13(19)10-14(20)8-11/h1-4,7-8,10,16H,5-6,9H2,(H,21,23) XOEAAMLRVSOVNB-UHFFFAOYSA-N 50117080 3-(3,5-Difluoro-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL194921::CHEMBL314490 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2720000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117080 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117080&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932038 104010705 CHEMBL314490CHEMBL194921 C15496 ZINC26508409 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211589 COC1=C(Br)C[C@@]2(CC(=NO2)C(=O)NCCc2cnc(N)[nH]2)C=C1Br InChI=1S/C15H17Br2N5O3/c1-24-12-9(16)4-15(5-10(12)17)6-11(22-25-15)13(23)19-3-2-8-7-20-14(18)21-8/h4,7H,2-3,5-6H2,1H3,(H,19,23)(H3,18,20,21)/t15-/m1/s1 FYZFUQPRESFRGX-OAHLLOKOSA-N 50117081 (S)-7,9-Dibromo-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid [2-(2-amino-3H-imidazol-4-yl)-ethyl]-amide::CHEMBL82521 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 100000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117081 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117081&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 10254339 104010706 CHEMBL82521 ZINC26506830 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211590 Cc1cccc(C)c1SSCCNC(=O)C(Cc1cccc(Br)c1)N=O InChI=1S/C19H21BrN2O2S2/c1-13-5-3-6-14(2)18(13)26-25-10-9-21-19(23)17(22-24)12-15-7-4-8-16(20)11-15/h3-8,11,17H,9-10,12H2,1-2H3,(H,21,23) BIHKUCCLEJAXFX-UHFFFAOYSA-N 50117082 3-(3-Bromo-phenyl)-N-[2-(2,6-dimethyl-phenyldisulfanyl)-ethyl]-2-[(E)-hydroxyimino]-propionamide::CHEMBL85501 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 65000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117082 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117082&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932039 104010707 CHEMBL85501 C15496 ZINC26568445 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211591 Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22) FGLOVUWIGZARCE-UHFFFAOYSA-N 50117083 3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL311210::CHEMBL371412 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 90000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117083 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117083&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932040 104010708 CHEMBL311210CHEMBL371412 C15496 ZINC26503701 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211592 COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCc2[nH]c(N)nc2-c2cc(O)c3ncc(O)c(O)c3c2O)C=C1Br InChI=1S/C24H22Br2N6O8/c1-39-20-9(25)5-24(21(37)15(20)26)6-11(32-40-24)22(38)28-3-2-10-16(31-23(27)30-10)8-4-12(33)17-14(18(8)35)19(36)13(34)7-29-17/h4-5,7,21,33-35,37H,2-3,6H2,1H3,(H,28,38)(H,29,36)(H3,27,30,31)/t21-,24+/m1/s1 ZFABPBNMLSLYSF-QPPBQGQZSA-N 50117084 (5R,10S)-7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid {2-[2-amino-5-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-quinolin-6-yl)-3H-imidazol-4-yl]-ethyl}-amide::CHEMBL82170 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117084 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117084&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 9831355 104010709 CHEMBL82170 ZINC26504008 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211593 Nc1ccc(SSCCNC(=O)C(Cc2cc(F)cc(F)c2)N=O)cc1 InChI=1S/C17H17F2N3O2S2/c18-12-7-11(8-13(19)10-12)9-16(22-24)17(23)21-5-6-25-26-15-3-1-14(20)2-4-15/h1-4,7-8,10,16H,5-6,9,20H2,(H,21,23) AVIUIZIPJNMQJN-UHFFFAOYSA-N 50117085 CHEMBL81748::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3,5-difluoro-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 450000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117085 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117085&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932041 104010710 CHEMBL81748 C15496 ZINC26495884 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211594 COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(CCN)cc2Br)OC=C1Br InChI=1S/C20H21Br4N3O6/c1-30-16-13(23)8-20(32-9-14(16)24)18(28)15(27-33-20)19(29)26-4-5-31-17-11(21)6-10(2-3-25)7-12(17)22/h6-7,9,18,28H,2-5,8,25H2,1H3,(H,26,29)/t18-,20-/m0/s1 HXZJJMWWLXYLEN-ICSRJNTNSA-N 50117088 8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-spiro[4.6]undeca-2,7,9-triene-3-carboxylic acid {2-[4-(2-amino-ethyl)-2,6-dibromo-phenoxy]-ethyl}-amide::CHEMBL2367683 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 20000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117088 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117088&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 49766995 104010713 CHEMBL2367683 ZINC26504923 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211595 Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 InChI=1S/C17H18BrN3O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11,19H2,(H,20,22) RWSXENRHGAVEJI-UHFFFAOYSA-N 50117087 CHEMBL194868::CHEMBL312219::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-bromo-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 185000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117087 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117087&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932042 104010712 CHEMBL194868CHEMBL312219 C15496 ZINC26502768 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211596 COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(cc2Br)C(O)CN)OC=C1Br InChI=1S/C20H21Br4N3O7/c1-31-16-12(23)6-20(33-8-13(16)24)18(29)15(27-34-20)19(30)26-2-3-32-17-10(21)4-9(5-11(17)22)14(28)7-25/h4-5,8,14,18,28-29H,2-3,6-7,25H2,1H3,(H,26,30)/t14?,18-,20-/m0/s1 UAXHDVNKHYRWNX-ZACQIXQRSA-N 50117086 8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-spiro[4.6]undeca-2,7,9-triene-3-carboxylic acid {2-[4-(2-amino-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]-ethyl}-amide::CHEMBL2367685 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 26000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117086 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117086&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 49766996 104010711 CHEMBL2367685 ZINC95543924 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211597 Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32) GLBYQIQGWFGGQH-UHFFFAOYSA-N 50117090 (E,E)-Psammaplin A::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-[(E)-hydroxyimino]-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-hydroxyimino-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[(E)-hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[(E)-hydroxyimino]-propionamide::3-(3-bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[hydroxyimino]-propionamide::CHEMBL83747::Psammaplin A Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2800 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117090 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117090&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91399389 104010715 CHEMBL83747 C15496 ZINC26500814 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50211598 NCCCOc1c(Br)cc(CC(N=O)C(=O)NCCc2cnc(N)[nH]2)cc1Br InChI=1S/C17H22Br2N6O3/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11/h6-7,9,14H,1-5,8,20H2,(H,22,26)(H3,21,23,24) IKAZTVWTEIUOHS-UHFFFAOYSA-N 50117089 CHEMBL204484::CHEMBL83995::N-[2-(2-Amino-3H-imidazol-4-yl)-ethyl]-3-[4-(3-amino-propoxy)-3,5-dibromo-phenyl]-2-[(E)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 36000 ChEMBL 10.1016/s0960-894x(02)00385-2 10.7270/Q2XD111C 12161164 Nicholas, GM; Eckman, LL; Ray, S; Hughes, RO; Pfefferkorn, JA; Barluenga, S; Nicolaou, KC; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117089 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117089&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932043 104010714 CHEMBL83995CHEMBL204484 ZINC13684081 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50405763 OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2CCOC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O InChI=1S/C23H31FN2O6S/c24-14-6-4-5-13(11-14)22-25-16(9-10-31-22)21(30)26-18-20(29)19(28)17(12-27)32-23(18)33-15-7-2-1-3-8-15/h4-6,11,15-20,23,27-29H,1-3,7-10,12H2,(H,26,30)/t16?,17-,18-,19-,20-,23-/m0/s1 ZPFSWDAMAHIEOS-NDRYKJPLSA-N 50227091 CHEMBL239416::N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-2-(3-fluorophenyl)-5,6-dihydro-4H-1,3-oxazine-4-carboxamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis >200000 ChEMBL 10.1021/jm070669h 10.7270/Q21J99H9 18020307 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227091 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50227091&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 44435068 104097290 CHEMBL239416 ZINC28826578 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50405764 OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)[C@H](O)[C@H]1O InChI=1S/C23H28ClNO6S/c24-14-8-6-13(7-9-14)16-10-11-17(30-16)22(29)25-19-21(28)20(27)18(12-26)31-23(19)32-15-4-2-1-3-5-15/h6-11,15,18-21,23,26-28H,1-5,12H2,(H,25,29)/t18-,19-,20-,21-,23-/m0/s1 KMHARQIVVWZGJD-JSSYZSAGSA-N 50227092 5-(4-chlorophenyl)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-tetrahydro-4,5-dihydroxy-6-(hydroxymethyl)-2H-pyran-3-yl)furan-2-carboxamide::CHEMBL238766 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 33000 ChEMBL 10.1021/jm070669h 10.7270/Q21J99H9 18020307 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227092 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50227092&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 44435080 104097291 CHEMBL238766 ZINC28826588 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50405765 OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2COC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O InChI=1S/C22H29FN2O6S/c23-13-6-4-5-12(9-13)21-24-15(11-30-21)20(29)25-17-19(28)18(27)16(10-26)31-22(17)32-14-7-2-1-3-8-14/h4-6,9,14-19,22,26-28H,1-3,7-8,10-11H2,(H,25,29)/t15?,16-,17-,18-,19-,22-/m0/s1 RNGOHNDBGLSAEQ-CJJUXZNXSA-N 50227094 CHEMBL391010::N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis >200000 ChEMBL 10.1021/jm070669h 10.7270/Q21J99H9 18020307 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227094 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50227094&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 44435066 104097293 CHEMBL391010 ZINC28826575 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50405766 CC(C)(C)C(=O)ON[C@@H](CCc1ccccc1)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1 InChI=1S/C27H42N2O7S/c1-27(2,3)26(34)36-29-19(15-14-17-10-6-4-7-11-17)24(33)28-21-23(32)22(31)20(16-30)35-25(21)37-18-12-8-5-9-13-18/h4,6-7,10-11,18-23,25,29-32H,5,8-9,12-16H2,1-3H3,(H,28,33)/t19-,20-,21-,22-,23-,25-/m0/s1 IYLQTEHCQAINBA-RYBBFAMKSA-N 50227095 CHEMBL238991::tert-butyl 1-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-ylamino)-1-oxo-4-phenylbutan-2-ylcarbamate Mycothiol S-conjugate amidase Mycobacterium tuberculosis 145000 ChEMBL 10.1021/jm070669h 10.7270/Q21J99H9 18020307 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227095 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50227095&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 44435061 104097294 CHEMBL238991 ZINC43574783 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50405767 OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)CCCCc2ccccc2)[C@H](O)[C@H]1O InChI=1S/C22H35NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,9-10,17-26H,2,5-8,11-15H2/t18-,19-,20-,21-,22-/m0/s1 YKBHMIJRBHCAGE-YFNVTMOMSA-N 50227093 CHEMBL238782::N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-4-phenylbutane-1-sulfonamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 120000 ChEMBL 10.1021/jm070669h 10.7270/Q21J99H9 18020307 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227093 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50227093&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 44435060 104097292 CHEMBL238782 ZINC28826567 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50405768 OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O InChI=1S/C22H33NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,8-10,14,17-26H,2,5-7,11-13,15H2/b14-8+/t18-,19-,20-,21-,22-/m0/s1 RVHXJNMKPZMFIE-QPHOAESRSA-N 50227096 (E)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-4-phenylbut-1-ene-1-sulfonamide::CHEMBL428030 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 90000 ChEMBL 10.1021/jm070669h 10.7270/Q21J99H9 18020307 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA National Institute of Diabetes and Digestive and Kidney Diseases http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227096 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50227096&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 44435057 104097295 CHEMBL428030 ZINC28826564 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50570315 CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](CO)(SC)N(C)C1=O InChI=1S/C17H21N3O3S2/c1-20-15(23)16(24-2,19-14(22)17(20,10-21)25-3)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9,18,21H,8,10H2,1-3H3,(H,19,22)/t16-,17-/m0/s1 CCPHAMSKHBDMDS-IRXDYDNUSA-N 50315536 CHEMBL512683::chetoseminudin B Mycothiol S-conjugate amidase Mycobacterium tuberculosis 70000 ChEMBL 10.1016/j.bmc.2010.02.034 10.7270/Q22J6C0K 20303767 Watts, KR; Ratnam, J; Ang, KH; Tenney, K; Compton, JE; McKerrow, J; Crews, P University of California Santa Cruz http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50315536 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50315536&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 11211175 104149897 CHEMBL512683 ZINC13430280 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50570317 CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 FIVPIPIDMRVLAY-RBJBARPLSA-N 50134315 7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-9,12-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,13-dione::CHEMBL331627::GLIOTOXIN Mycothiol S-conjugate amidase Mycobacterium tuberculosis 50000 ChEMBL 10.1016/j.bmc.2010.02.034 10.7270/Q22J6C0K 20303767 Watts, KR; Ratnam, J; Ang, KH; Tenney, K; Compton, JE; McKerrow, J; Crews, P University of California Santa Cruz http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50134315 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50134315&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 6223 104024947 5385 CHEMBL331627 C10595 ZINC03875454 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832785 Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32) GLBYQIQGWFGGQH-UHFFFAOYSA-N 50117090 (E,E)-Psammaplin A::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-[(E)-hydroxyimino]-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-hydroxyimino-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[(E)-hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[(E)-hydroxyimino]-propionamide::3-(3-bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[hydroxyimino]-propionamide::CHEMBL83747::Psammaplin A Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2800 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117090 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117090&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91399389 104010715 CHEMBL83747 C15496 ZINC26500814 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832787 Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 InChI=1S/C17H18BrN3O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11,19H2,(H,20,22) RWSXENRHGAVEJI-UHFFFAOYSA-N 50117087 CHEMBL194868::CHEMBL312219::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-bromo-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 185000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117087 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117087&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932042 104010712 CHEMBL194868CHEMBL312219 C15496 ZINC26502768 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832788 Fc1ccc(SSCCNC(=O)C(Cc2cc(F)cc(F)c2)N=O)cc1 InChI=1S/C17H15F3N2O2S2/c18-12-1-3-15(4-2-12)26-25-6-5-21-17(23)16(22-24)9-11-7-13(19)10-14(20)8-11/h1-4,7-8,10,16H,5-6,9H2,(H,21,23) XOEAAMLRVSOVNB-UHFFFAOYSA-N 50117080 3-(3,5-Difluoro-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL194921::CHEMBL314490 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2720000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117080 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117080&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932038 104010705 CHEMBL314490CHEMBL194921 C15496 ZINC26508409 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832790 Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32) GLBYQIQGWFGGQH-UHFFFAOYSA-N 50117090 (E,E)-Psammaplin A::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-[(E)-hydroxyimino]-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-(2-{2-[3-(3-bromo-4-hydroxy-phenyl)-2-hydroxyimino-propionylamino]-ethyldisulfanyl}-ethyl)-2-hydroxyimino-propionamide::3-(3-Bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[(E)-hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[(E)-hydroxyimino]-propionamide::3-(3-bromo-4-hydroxy-phenyl)-N-[2-(2-{3-(3-bromo-4-hydroxy-phenyl)-2-[hydroxyimino]-propionylamino}-ethyldisulfanyl)-ethyl]-2-[hydroxyimino]-propionamide::CHEMBL83747::Psammaplin A Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2800 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117090 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117090&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91399389 104010715 CHEMBL83747 C15496 ZINC26500814 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832793 Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22) FGLOVUWIGZARCE-UHFFFAOYSA-N 50117083 3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL311210::CHEMBL371412 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 90000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117083 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117083&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932040 104010708 CHEMBL311210CHEMBL371412 C15496 ZINC26503701 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832796 Fc1ccc(SSCCNC(=O)C(Cc2cc(F)cc(F)c2)N=O)cc1 InChI=1S/C17H15F3N2O2S2/c18-12-1-3-15(4-2-12)26-25-6-5-21-17(23)16(22-24)9-11-7-13(19)10-14(20)8-11/h1-4,7-8,10,16H,5-6,9H2,(H,21,23) XOEAAMLRVSOVNB-UHFFFAOYSA-N 50117080 3-(3,5-Difluoro-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL194921::CHEMBL314490 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 2720000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117080 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117080&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932038 104010705 CHEMBL314490CHEMBL194921 C15496 ZINC26508409 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832801 Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1 InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23) AXOVZYMEJKWZRF-UHFFFAOYSA-N 50117078 CHEMBL197081::CHEMBL312123::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-chloro-4-hydroxy-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 35000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117078 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117078&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932036 104010703 CHEMBL197081CHEMBL312123 C15496 ZINC26497831 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832810 Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1 InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23) AXOVZYMEJKWZRF-UHFFFAOYSA-N 50117078 CHEMBL197081::CHEMBL312123::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-chloro-4-hydroxy-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 35000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117078 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117078&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932036 104010703 CHEMBL197081CHEMBL312123 C15496 ZINC26497831 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832811 Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22) FGLOVUWIGZARCE-UHFFFAOYSA-N 50117083 3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl)-ethyl]-2-[(Z)-hydroxyimino]-propionamide::CHEMBL311210::CHEMBL371412 Mycothiol S-conjugate amidase Mycobacterium tuberculosis 90000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117083 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117083&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932040 104010708 CHEMBL311210CHEMBL371412 C15496 ZINC26503701 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8 50832832 Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1 InChI=1S/C17H18BrN3O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11,19H2,(H,20,22) RWSXENRHGAVEJI-UHFFFAOYSA-N 50117087 CHEMBL194868::CHEMBL312219::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-bromo-phenyl)-2-[(Z)-hydroxyimino]-propionamide Mycothiol S-conjugate amidase Mycobacterium tuberculosis 185000 ChEMBL 10.1021/jm050524f 10.7270/Q2V988V1 16134928 Nicolaou, KC The Scripps Research Institute http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50117087 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50003105&target=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50117087&enzyme=Mycothiol+S-conjugate+amidase&column=ki&startPg=0&Increment=50&submit=Search 91932042 104010712 CHEMBL194868CHEMBL312219 C15496 ZINC26502768 1 MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP Mycothiol S-conjugate amidase MCA_MYCTU P9WJN1 L7N5N8