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 51067565 Fc1cccc(Cl)c1CNc1ccc(cc1)N1CCCCC1 InChI=1S/C18H20ClFN2/c19-17-5-4-6-18(20)16(17)13-21-14-7-9-15(10-8-14)22-11-2-1-3-12-22/h4-10,21H,1-3,11-13H2 GQVQHCMALBQJKU-UHFFFAOYSA-N 50435849 CHEMBL2391046 Thioredoxin reductase Mycobacterium tuberculosis 15300 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435849 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435849&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 71734574 175448166 CHEMBL2391046 ZINC96271755 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067566 C(Nc1ccc(cc1)N1CCCCC1)c1nc2ccccc2s1 InChI=1S/C19H21N3S/c1-4-12-22(13-5-1)16-10-8-15(9-11-16)20-14-19-21-17-6-2-3-7-18(17)23-19/h2-3,6-11,20H,1,4-5,12-14H2 FKXGPAOJWLZLQD-UHFFFAOYSA-N 50435850 CHEMBL2391045 Thioredoxin reductase Mycobacterium tuberculosis 15800 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435850 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435850&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 71734573 175448167 CHEMBL2391045 ZINC96271756 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067567 Nc1ccc(cc1)N1CCCCC1 InChI=1S/C11H16N2/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9,12H2 TVOSOIXYPHKEAR-UHFFFAOYSA-N 50435851 CHEMBL2391044 Thioredoxin reductase Mycobacterium tuberculosis 33400 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435851 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435851&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 413501 175448168 CHEMBL2391044 ZINC00152886 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067568 Nc1c(c(O)cn1-c1ccc(cc1)S(N)(=O)=O)-c1nc(cs1)-c1ccccc1 InChI=1S/C19H16N4O3S2/c20-18-17(19-22-15(11-27-19)12-4-2-1-3-5-12)16(24)10-23(18)13-6-8-14(9-7-13)28(21,25)26/h1-11,24H,20H2,(H2,21,25,26) PVUIWUKJFCYFRB-UHFFFAOYSA-N 50435852 CHEMBL2393585 Thioredoxin reductase Mycobacterium tuberculosis 200000 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435852 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435852&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 91899920 175448169 CHEMBL2393585 ZINC13687351 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067569 Nc1nc(cs1)-c1cc2ccc(O)cc2oc1=O InChI=1S/C12H8N2O3S/c13-12-14-9(5-18-12)8-3-6-1-2-7(15)4-10(6)17-11(8)16/h1-5,15H,(H2,13,14) DLNIJBXAQKNZNI-UHFFFAOYSA-N 50435853 CHEMBL2393584 Thioredoxin reductase Mycobacterium tuberculosis 100000 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435853 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435853&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 5377551 175448170 CHEMBL2393584 ZINC00092068 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067570 CC(N1CCC(CCC(=O)Nc2ccccc2)CC1)c1c[nH]nc1-c1ccccc1 InChI=1S/C25H30N4O/c1-19(23-18-26-28-25(23)21-8-4-2-5-9-21)29-16-14-20(15-17-29)12-13-24(30)27-22-10-6-3-7-11-22/h2-11,18-20H,12-17H2,1H3,(H,26,28)(H,27,30) ODOVTEFMVFIJDE-UHFFFAOYSA-N 50435854 CHEMBL2393583 Thioredoxin reductase Mycobacterium tuberculosis 15000 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435854 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435854&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 73355014 175448171 CHEMBL2393583 ZINC96271758 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067571 OC(=O)[C@H](Cc1cc2ccccc2[nH]1)NCc1c[nH]c2ccccc12 InChI=1S/C20H19N3O2/c24-20(25)19(10-15-9-13-5-1-3-7-17(13)23-15)22-12-14-11-21-18-8-4-2-6-16(14)18/h1-9,11,19,21-23H,10,12H2,(H,24,25)/t19-/m0/s1 JAICHMWWLYPFJK-IBGZPJMESA-N 50435855 CHEMBL2393581 Thioredoxin reductase Mycobacterium tuberculosis 30000 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435855 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435855&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 25888056 175448172 CHEMBL2393581 ZINC13844444 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067572 CSCCNC1CCN(CC1)c1ccc(NC(=O)CCCCc2ccccc2)cc1 InChI=1S/C25H35N3OS/c1-30-20-17-26-22-15-18-28(19-16-22)24-13-11-23(12-14-24)27-25(29)10-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,22,26H,5-6,9-10,15-20H2,1H3,(H,27,29) KGHGIUQUZJQJNM-UHFFFAOYSA-N 50435856 CHEMBL2393580 Thioredoxin reductase Mycobacterium tuberculosis 100000 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435856 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435856&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 26349146 175448173 CHEMBL2393580 ZINC14993852 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214 51067573 COc1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1 InChI=1S/C17H16N2O2/c1-11-9-17(19-12-3-5-13(20)6-4-12)15-10-14(21-2)7-8-16(15)18-11/h3-10,20H,1-2H3,(H,18,19) AZEFJXIVYWAMHA-UHFFFAOYSA-N 50435857 CHEMBL2393579 Thioredoxin reductase Mycobacterium tuberculosis 12500 ChEMBL 10.1021/jm3015734 10.7270/Q21C1Z88 23676086 Koch, O; Jager, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohe, L; Selzer, PM MSD Animal Health Innovation GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50435857 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50006389&target=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50435857&enzyme=Thioredoxin+reductase&column=ki&startPg=0&Increment=50&submit=Search 696496 175448174 CHEMBL2393579 ZINC06043954 1 MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR 2A87 Thioredoxin reductase TRXB_MYCTU P9WHH1 L0TFM3 O53592 P52214