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 50496215 Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H VNFPBHJOKIVQEB-UHFFFAOYSA-N 31774 CHEMBL104::Canesten::Clotrimazole::Lotrimin::Mycelex::US9138393, Clotrimazole::cid_2812 Mycocyclosin synthase Mycobacterium tuberculosis 73 ChEMBL 10.1021/acs.jmedchem.6b00007 10.7270/Q2MS3VN4 27002486 Kavanagh, ME; Coyne, AG; McLean, KJ; James, GG; Levy, CW; Marino, LB; de Carvalho, LP; Chan, DS; Hudson, SA; Surade, S; Leys, D; Munro, AW; Abell, C University of Cambridge http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31774 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=31774&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search CL6 6H1T,4XE3,7AXJ,7AXA,6UW2,3MDV,2XFH 2812 85240400 3764 CHEMBL104 DB00257 2330 C06922 ZINC03807804 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 50496221 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 LEZWWPYKPKIXLL-UHFFFAOYSA-N 31773 ECONAZOLE::Econazole nitrate::Gyno-pevaryl::Pevaryl::cid_68589 Mycocyclosin synthase Mycobacterium tuberculosis 73 ChEMBL 10.1021/acs.jmedchem.6b00007 10.7270/Q2MS3VN4 27002486 Kavanagh, ME; Coyne, AG; McLean, KJ; James, GG; Levy, CW; Marino, LB; de Carvalho, LP; Chan, DS; Hudson, SA; Surade, S; Leys, D; Munro, AW; Abell, C University of Cambridge http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31773 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=31773&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search ECL 6B5V,3JUS,7S8C,3R9C 3198 85240399 DB01127 C08068 ZINC00643055 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 50496223 Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 BYBLEWFAAKGYCD-UHFFFAOYSA-N 31772 1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid::Brentan::CHEMBL91::Dactarin::Miconazole::US9138393, Miconazole Nitrate::US9144538, Miconazole Nitrate::cid_4189 Mycocyclosin synthase Mycobacterium tuberculosis 73 ChEMBL 10.1021/acs.jmedchem.6b00007 10.7270/Q2MS3VN4 27002486 Kavanagh, ME; Coyne, AG; McLean, KJ; James, GG; Levy, CW; Marino, LB; de Carvalho, LP; Chan, DS; Hudson, SA; Surade, S; Leys, D; Munro, AW; Abell, C University of Cambridge http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31772 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=31772&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search X89 3OZU 4189 85240398 6923 CHEMBL91 DB01110 2449 C08070 ZINC00896740 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 50622349 OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 RFHAOTPXVQNOHP-UHFFFAOYSA-N 25817 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol::CHEMBL106::Diflucan::Fluconazole::Fluconazole (f)::Fungata::Triflucan::US10221160, Fluconazole::US11247981, Example Fluconazole::US9138393, Fluconazole::US9144538, Fluconazole::US9221791, Fluconazole::US9556143, Fluconazole::cid_3365 Mycocyclosin synthase Mycobacterium tuberculosis 6000 ChEMBL 10.1128/AAC.01237-08 10.7270/Q22V2GCB 19075057 Warrilow, AG; Jackson, CJ; Parker, JE; Marczylo, TH; Kelly, DE; Lamb, DC; Kelly, SL Swansea University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=25817 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=25817&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search TPF 4WMZ,2WV2,3L4D,4ZE3,6H1S,1EA1,4ZDZ,6MA7,3KHM,5ESJ,2WX2,5ESF,5ESE,5ESM,6AY4,2IJ7,2WUZ 3365 56413105 46081 CHEMBL106 DB00196 ZINC00004009 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235405 COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(OC)cc3)NC2=O)cc1 InChI=1S/C20H22N2O4/c1-25-15-7-3-13(4-8-15)11-17-19(23)22-18(20(24)21-17)12-14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t17-,18-/m0/s1 RZYLWSPICIBIEV-ROUUACIJSA-N 50505724 CHEMBL4556539 Mycocyclosin synthase Mycobacterium tuberculosis 29400 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505724 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505724&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 155557052 440714309 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235406 Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O InChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1 UCEYENNEMBTPOB-IRXDYDNUSA-N 50505725 CHEMBL4449188 Mycocyclosin synthase Mycobacterium tuberculosis 15100 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505725 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505725&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search KEB 6RQ5 146035899 440714310 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235407 O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1 InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21)/t15-,16-/m0/s1 JUAPMRSLDANLAS-HOTGVXAUSA-N 50505726 CHEBI:71610::CHEMBL126124 Mycocyclosin synthase Mycobacterium tuberculosis 2400 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505726 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505726&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 76116 440714311 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235408 COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1 InChI=1S/C19H20N2O4/c1-25-15-8-4-13(5-9-15)11-17-19(24)20-16(18(23)21-17)10-12-2-6-14(22)7-3-12/h2-9,16-17,22H,10-11H2,1H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1 SXIBGFQFSYRUSU-IRXDYDNUSA-N 50505727 CHEMBL4447064 Mycocyclosin synthase Mycobacterium tuberculosis 10400 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505727 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505727&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search KEQ 6UPG,6RQ9 146020568 440714312 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235409 Fc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)cc1 InChI=1S/C18H16F2N2O2/c19-13-5-1-11(2-6-13)9-15-17(23)22-16(18(24)21-15)10-12-3-7-14(20)8-4-12/h1-8,15-16H,9-10H2,(H,21,24)(H,22,23)/t15-,16-/m0/s1 WAGPGBISMYVTMV-HOTGVXAUSA-N 50505728 CHEMBL4537292 Mycocyclosin synthase Mycobacterium tuberculosis 6300 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505728 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505728&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 155548085 440714313 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235410 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC2=O)cc1I InChI=1S/C18H16I2N2O4/c19-11-5-9(1-3-15(11)23)7-13-17(25)22-14(18(26)21-13)8-10-2-4-16(24)12(20)6-10/h1-6,13-14,23-24H,7-8H2,(H,21,26)(H,22,25)/t13-,14-/m0/s1 CFXDNGYQZNMBJJ-KBPBESRZSA-N 50505729 CHEMBL4467901 Mycocyclosin synthase Mycobacterium tuberculosis 450 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505729 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505729&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 59052469 440714314 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235411 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cc(I)c(O)c(I)c3)NC2=O)cc1 InChI=1S/C18H16I2N2O4/c19-12-5-10(6-13(20)16(12)24)8-15-18(26)21-14(17(25)22-15)7-9-1-3-11(23)4-2-9/h1-6,14-15,23-24H,7-8H2,(H,21,26)(H,22,25)/t14-,15-/m0/s1 WDCHBRHAGFFKML-GJZGRUSLSA-N 50505730 CHEMBL4592778 Mycocyclosin synthase Mycobacterium tuberculosis 9100 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505730 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505730&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 155569018 440714315 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235412 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(F)c3)NC2=O)cc1 InChI=1S/C18H17FN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 BWLHGYWAFIMGJI-GJZGRUSLSA-N 50505731 CHEMBL4475027 Mycocyclosin synthase Mycobacterium tuberculosis 12800 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505731 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505731&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search R2H 6RQ6 146020566 440714316 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235413 Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)ccc1O InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1 YBIHVNADQSTKMY-HOTGVXAUSA-N 50505732 CHEMBL4475712 Mycocyclosin synthase Mycobacterium tuberculosis 1100 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505732 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505732&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search KE2 6RQ0 146020562 440714317 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235414 Cc1cc(O)ccc1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O InChI=1S/C19H20N2O4/c1-11-8-15(23)7-4-13(11)10-17-19(25)20-16(18(24)21-17)9-12-2-5-14(22)6-3-12/h2-8,16-17,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-,17-/m0/s1 OLLRPTQZHVLIEA-IRXDYDNUSA-N 50505733 CHEMBL4457675 Mycocyclosin synthase Mycobacterium tuberculosis 39800 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505733 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505733&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search KE5 6RQ1 146020563 440714318 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235415 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1 InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1 NGPCLOGFGKJCBP-HOTGVXAUSA-N 50505734 CHEBI:65063::CHEMBL189558::Cyclo(-Trp-Tyr) Mycocyclosin synthase Mycobacterium tuberculosis 30000 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505734 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505734&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search YTT 7S0O,7RUK,3G5H,5WP2 11267350 440714319 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235416 Ic1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(I)cc3)NC2=O)cc1 InChI=1S/C18H16I2N2O2/c19-13-5-1-11(2-6-13)9-15-17(23)22-16(18(24)21-15)10-12-3-7-14(20)8-4-12/h1-8,15-16H,9-10H2,(H,21,24)(H,22,23)/t15-,16-/m0/s1 INQVGMHGJMKPNU-HOTGVXAUSA-N 50505735 CHEMBL4437128 Mycocyclosin synthase Mycobacterium tuberculosis 720 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505735 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505735&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 155512323 440714320 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235417 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC2=O)cc1 InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 DPXFBAHRLYLKSZ-GJZGRUSLSA-N 50505736 CHEMBL4545848 Mycocyclosin synthase Mycobacterium tuberculosis 1500 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505736 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505736&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search KEW 6RQD 146020570 440714321 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235418 Cc1cc(O)cc(C)c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1 QLYLWUHZTOECNX-ROUUACIJSA-N 50505737 CHEMBL4437078 Mycocyclosin synthase Mycobacterium tuberculosis >100000 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505737 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505737&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search OUC 6RQ3 146020564 440714322 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235419 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)NC2=O)cc1 InChI=1S/C18H17BrN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 UHZMUUVMCUUKRQ-GJZGRUSLSA-N 50505738 CHEMBL4565125 Mycocyclosin synthase Mycobacterium tuberculosis 460 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505738 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505738&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search Q47 6RQB 146020569 440714323 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235420 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC2=O)cc1 InChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 NQIPTQNZLHTHOS-GJZGRUSLSA-N 50505739 CHEMBL4471315 Mycocyclosin synthase Mycobacterium tuberculosis 280 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505739 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505739&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search KEH 6RQ8 146020567 440714324 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571 51235421 Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1 InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1 GRWVBLRIPRGGPD-HOTGVXAUSA-N 50505740 CHEBI:71611::CHEMBL191426 Mycocyclosin synthase Mycobacterium tuberculosis 80800 ChEMBL 10.1021/acs.jmedchem.9b01199 10.7270/Q2BK1GPQ 31618032 Rajput, S; McLean, KJ; Poddar, H; Selvam, IR; Nagalingam, G; Triccas, JA; Levy, CW; Munro, AW; Hutton, CA University of Melbourne http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50505740 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50004692&target=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50505740&enzyme=Mycocyclosin+synthase&column=ki&startPg=0&Increment=50&submit=Search 1ED 4ICT 11438306 440714325 1 MTATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW 1N40,1N4G,2IJ5,2IJ7,3G5F,3G5H,4G1X,4G2G,4G44,4G45,4G46,4G47,4G48,4ICT,4IPS,4IPW,4IQ7,4IQ9,4KTF,4KTJ,4KTK,4KTL,5EDT,5IBD,5IBE,5IBF,5IBG,5IBH,5IBI,5IBJ,5O4K,5O4L,5OP9,5OPA,5WP2,6GEO,6GEQ,6RQ0,6RQ1,6RQ3,6RQ5,6RQ6,6RQ8,6RQ9,6RQB,6RQD,6RQE,6TE7,6TET,6TEV,6UPG,6UPI,7NQM,7NQN,7NQO,7RUK,7S0O Mycocyclosin synthase CP121_MYCTU P9WPP7 L0TAQ4 P0A514 Q59571