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 51171759 COc1cc(NC(=O)c2ccc(cc2)-c2cc3ccccc3oc2=O)ccc1NC(=O)c1ccccc1Cl InChI=1S/C30H21ClN2O5/c1-37-27-17-21(14-15-25(27)33-29(35)22-7-3-4-8-24(22)31)32-28(34)19-12-10-18(11-13-19)23-16-20-6-2-5-9-26(20)38-30(23)36/h2-17H,1H3,(H,32,34)(H,33,35) XQGRLBREQBQTBH-UHFFFAOYSA-N 50480868 CHEMBL571500 DNA-binding transcriptional activator DevR/DosR <125000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480868 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480868&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 2214613 433948133 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171760 COc1cc(NC(=O)c2ccc(cc2)-c2cc3ccccc3oc2=O)ccc1NC(=O)c1ccccc1Cl InChI=1S/C30H21ClN2O5/c1-37-27-17-21(14-15-25(27)33-29(35)22-7-3-4-8-24(22)31)32-28(34)19-12-10-18(11-13-19)23-16-20-6-2-5-9-26(20)38-30(23)36/h2-17H,1H3,(H,32,34)(H,33,35) XQGRLBREQBQTBH-UHFFFAOYSA-N 50480868 CHEMBL571500 DNA-binding transcriptional activator DevR/DosR 125000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480868 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480868&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 2214613 433948133 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171761 CCOc1cc(\C=C2/NC(=O)N(C2=O)c2ccccc2F)cc(CC=C)c1O InChI=1S/C21H19FN2O4/c1-3-7-14-10-13(12-18(19(14)25)28-4-2)11-16-20(26)24(21(27)23-16)17-9-6-5-8-15(17)22/h3,5-6,8-12,25H,1,4,7H2,2H3,(H,23,27)/b16-11- TVVTUTPHXZVBHQ-WJDWOHSUSA-N 50480869 CHEMBL583462 DNA-binding transcriptional activator DevR/DosR 311000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480869 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480869&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 45484022 433948134 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171762 COc1cc(NC(=O)CCc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)cc1Cl InChI=1S/C25H25Cl2NO5/c1-30-22-14-20(23(31-2)13-19(22)27)28-25(29)11-7-16-6-10-21(24(12-16)32-3)33-15-17-4-8-18(26)9-5-17/h4-6,8-10,12-14H,7,11,15H2,1-3H3,(H,28,29) NDZJQDZKTAJEHO-UHFFFAOYSA-N 50480870 CHEMBL571713 DNA-binding transcriptional activator DevR/DosR 248000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480870 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480870&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 45484038 433948135 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171763 COc1cc(NC(=O)CCc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(OC)cc1Cl InChI=1S/C25H25Cl2NO5/c1-30-22-14-20(23(31-2)13-19(22)27)28-25(29)11-7-16-6-10-21(24(12-16)32-3)33-15-17-4-8-18(26)9-5-17/h4-6,8-10,12-14H,7,11,15H2,1-3H3,(H,28,29) NDZJQDZKTAJEHO-UHFFFAOYSA-N 50480870 CHEMBL571713 DNA-binding transcriptional activator DevR/DosR 295000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480870 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480870&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 45484038 433948135 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171764 COc1cc(NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1ccccc1Cl InChI=1S/C23H17ClN2O4/c1-29-20-13-15(25-23(28)21-12-14-6-2-5-9-19(14)30-21)10-11-18(20)26-22(27)16-7-3-4-8-17(16)24/h2-13H,1H3,(H,25,28)(H,26,27) ZOFOQKATSBUOJM-UHFFFAOYSA-N 50480871 CHEMBL571036 DNA-binding transcriptional activator DevR/DosR 199000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480871 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480871&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 1287123 433948136 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171765 COc1cc(NC(=O)c2ccc(cc2)-c2cc3ccccc3oc2=O)ccc1NC(=O)c1ccccc1Cl InChI=1S/C30H21ClN2O5/c1-37-27-17-21(14-15-25(27)33-29(35)22-7-3-4-8-24(22)31)32-28(34)19-12-10-18(11-13-19)23-16-20-6-2-5-9-26(20)38-30(23)36/h2-17H,1H3,(H,32,34)(H,33,35) XQGRLBREQBQTBH-UHFFFAOYSA-N 50480868 CHEMBL571500 DNA-binding transcriptional activator DevR/DosR <49500 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480868 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480868&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 2214613 433948133 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171766 COc1cc(NC(=O)c2ccc(cc2)-c2cc3ccccc3oc2=O)ccc1NC(=O)c1ccccc1Cl InChI=1S/C30H21ClN2O5/c1-37-27-17-21(14-15-25(27)33-29(35)22-7-3-4-8-24(22)31)32-28(34)19-12-10-18(11-13-19)23-16-20-6-2-5-9-26(20)38-30(23)36/h2-17H,1H3,(H,32,34)(H,33,35) XQGRLBREQBQTBH-UHFFFAOYSA-N 50480868 CHEMBL571500 DNA-binding transcriptional activator DevR/DosR <125000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480868 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480868&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 2214613 433948133 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171767 CCOc1cc(\C=C2/NC(=O)N(C2=O)c2ccccc2F)cc(CC=C)c1O InChI=1S/C21H19FN2O4/c1-3-7-14-10-13(12-18(19(14)25)28-4-2)11-16-20(26)24(21(27)23-16)17-9-6-5-8-15(17)22/h3,5-6,8-12,25H,1,4,7H2,2H3,(H,23,27)/b16-11- TVVTUTPHXZVBHQ-WJDWOHSUSA-N 50480869 CHEMBL583462 DNA-binding transcriptional activator DevR/DosR 258000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480869 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480869&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 45484022 433948134 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625 51171768 COc1cc(NC(=O)c2cc3ccccc3o2)ccc1NC(=O)c1ccccc1Cl InChI=1S/C23H17ClN2O4/c1-29-20-13-15(25-23(28)21-12-14-6-2-5-9-19(14)30-21)10-11-18(20)26-22(27)16-7-3-4-8-17(16)24/h2-13H,1H3,(H,25,28)(H,26,27) ZOFOQKATSBUOJM-UHFFFAOYSA-N 50480871 CHEMBL571036 DNA-binding transcriptional activator DevR/DosR 299000 ChEMBL 10.1021/jm900358q 10.7270/Q2765J5M 19827833 Gupta, RK; Thakur, TS; Desiraju, GR; Tyagi, JS Indian Institute of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50480871 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007949&target=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50480871&enzyme=DNA-binding+transcriptional+activator+DevR%2FDosR&column=ki&startPg=0&Increment=50&submit=Search 1287123 433948136 1 MVKVFLVDDHEVVRRGLVDLLGADPELDVVGEAGSVAEAMARVPAARPDVAVLDVRLPDGNGIELCRDLLSRMPDLRCLILTSYTSDEAMLDAILAGASGYVVKDIKGMELARAVKDVGAGRSLLDNRAAAALMAKLRGAAEKQDPLSGLTDQERTLLGLLSEGLTNKQIADRMFLAEKTVKNYVSRLLAKLGMERRTQAAVFATELKRSRPPGDGP 3C3W DNA-binding transcriptional activator DevR/DosR DEVR_MYCTU P9WMF9 L0TBX9 P95193 Q79CX8 Q7D625