Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50046223   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50226181 ((3R,4S,5R,6R)-5-hydroxy-6-(4-hydroxy-3-(4-hydroxy-...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100647 (CHEMBL3323168) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C Show InChI InChI=1S/C26H35N3O6/c1-5-33-24(31)22-17-19-16-20(6-7-21(19)34-22)27-12-14-28(15-13-27)23(30)18-8-10-29(11-9-18)25(32)35-26(2,3)4/h6-7,16-18H,5,8-15H2,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100649 (CHEMBL3323166) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)C1Cc2ccccc2N1 Show InChI InChI=1S/C24H25N3O4/c1-2-30-24(29)22-15-17-13-18(7-8-21(17)31-22)26-9-11-27(12-10-26)23(28)20-14-16-5-3-4-6-19(16)25-20/h3-8,13,15,20,25H,2,9-12,14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.89E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100688 (CHEMBL3323161) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)COc1ccccc1 Show InChI InChI=1S/C23H24N2O5/c1-2-28-23(27)21-15-17-14-18(8-9-20(17)30-21)24-10-12-25(13-11-24)22(26)16-29-19-6-4-3-5-7-19/h3-9,14-15H,2,10-13,16H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100641 (CHEMBL3323254) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1cccc(OC)c1 Show InChI InChI=1S/C23H24N2O5/c1-3-29-23(27)21-15-17-13-18(7-8-20(17)30-21)24-9-11-25(12-10-24)22(26)16-5-4-6-19(14-16)28-2/h4-8,13-15H,3,9-12H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100689 (CHEMBL3323160) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)CCc1ccc(F)cc1 Show InChI InChI=1S/C24H25FN2O4/c1-2-30-24(29)22-16-18-15-20(8-9-21(18)31-22)26-11-13-27(14-12-26)23(28)10-5-17-3-6-19(25)7-4-17/h3-4,6-9,15-16H,2,5,10-14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100643 (CHEMBL3323252) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1c(F)cccc1F Show InChI InChI=1S/C22H20F2N2O4/c1-2-29-22(28)19-13-14-12-15(6-7-18(14)30-19)25-8-10-26(11-9-25)21(27)20-16(23)4-3-5-17(20)24/h3-7,12-13H,2,8-11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100685 (CHEMBL3323163) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1ccc(cc1)C1CCOCC1 Show InChI InChI=1S/C27H30N2O5/c1-2-33-27(31)25-18-22-17-23(7-8-24(22)34-25)28-11-13-29(14-12-28)26(30)21-5-3-19(4-6-21)20-9-15-32-16-10-20/h3-8,17-18,20H,2,9-16H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100646 (CHEMBL3323169) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1cccnc1Cl Show InChI InChI=1S/C21H20ClN3O4/c1-2-28-21(27)18-13-14-12-15(5-6-17(14)29-18)24-8-10-25(11-9-24)20(26)16-4-3-7-23-19(16)22/h3-7,12-13H,2,8-11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100687 (CHEMBL3323162) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1cccc2ccccc12 Show InChI InChI=1S/C26H24N2O4/c1-2-31-26(30)24-17-19-16-20(10-11-23(19)32-24)27-12-14-28(15-13-27)25(29)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,16-17H,2,12-15H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100695 (CHEMBL3323154) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C23H24N2O4/c1-2-28-23(27)21-16-18-15-19(8-9-20(18)29-21)24-10-12-25(13-11-24)22(26)14-17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100690 (CHEMBL3323159) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)Cc1ccc(OC)cc1 Show InChI InChI=1S/C24H26N2O5/c1-3-30-24(28)22-16-18-15-19(6-9-21(18)31-22)25-10-12-26(13-11-25)23(27)14-17-4-7-20(29-2)8-5-17/h4-9,15-16H,3,10-14H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100638 (CHEMBL3323249) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C22H20Cl2N2O4/c1-2-29-22(28)19-13-14-12-15(6-7-18(14)30-19)25-8-10-26(11-9-25)21(27)20-16(23)4-3-5-17(20)24/h3-7,12-13H,2,8-11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100692 (CHEMBL3323157) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)Cc1c(F)cc(F)cc1F Show InChI InChI=1S/C23H21F3N2O4/c1-2-31-23(30)21-10-14-9-16(3-4-20(14)32-21)27-5-7-28(8-6-27)22(29)13-17-18(25)11-15(24)12-19(17)26/h3-4,9-12H,2,5-8,13H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100645 (CHEMBL3323170) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1nccnc1Cl Show InChI InChI=1S/C20H19ClN4O4/c1-2-28-20(27)16-12-13-11-14(3-4-15(13)29-16)24-7-9-25(10-8-24)19(26)17-18(21)23-6-5-22-17/h3-6,11-12H,2,7-10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100650 (CHEMBL3323165) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)CCC12CC3CC(CC(C3)C1)C2 |TLB:33:24:31:27.28.29,23:24:31:27.28.29,THB:33:28:25.24.32:31,29:28:25:32.30.31,29:30:25:27.33.28| Show InChI InChI=1S/C28H36N2O4/c1-2-33-27(32)25-15-22-14-23(3-4-24(22)34-25)29-7-9-30(10-8-29)26(31)5-6-28-16-19-11-20(17-28)13-21(12-19)18-28/h3-4,14-15,19-21H,2,5-13,16-18H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100694 (CHEMBL3323155) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)Cc1ccc(Cl)cc1 Show InChI InChI=1S/C23H23ClN2O4/c1-2-29-23(28)21-15-17-14-19(7-8-20(17)30-21)25-9-11-26(12-10-25)22(27)13-16-3-5-18(24)6-4-16/h3-8,14-15H,2,9-13H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.45E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100691 (CHEMBL3323158) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)Cc1ccc(Br)cc1 Show InChI InChI=1S/C23H23BrN2O4/c1-2-29-23(28)21-15-17-14-19(7-8-20(17)30-21)25-9-11-26(12-10-25)22(27)13-16-3-5-18(24)6-4-16/h3-8,14-15H,2,9-13H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100644 (CHEMBL3323251) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1ncccc1C(F)(F)F Show InChI InChI=1S/C22H20F3N3O4/c1-2-31-21(30)18-13-14-12-15(5-6-17(14)32-18)27-8-10-28(11-9-27)20(29)19-16(22(23,24)25)4-3-7-26-19/h3-7,12-13H,2,8-11H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50443325 (CHEMBL3085863) Show SMILES CCOC(=O)c1sc(nc1N1CCC(CC1)NCc1ccc(F)cc1)-c1ccccc1 Show InChI InChI=1S/C24H26FN3O2S/c1-2-30-24(29)21-22(27-23(31-21)18-6-4-3-5-7-18)28-14-12-20(13-15-28)26-16-17-8-10-19(25)11-9-17/h3-11,20,26H,2,12-16H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100640 (CHEMBL3323255) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1c(F)cc(OC)cc1F Show InChI InChI=1S/C23H22F2N2O5/c1-3-31-23(29)20-11-14-10-15(4-5-19(14)32-20)26-6-8-27(9-7-26)22(28)21-17(24)12-16(30-2)13-18(21)25/h4-5,10-13H,3,6-9H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100637 (CHEMBL3323250) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1ccccc1OC(F)(F)F Show InChI InChI=1S/C23H21F3N2O5/c1-2-31-22(30)20-14-15-13-16(7-8-18(15)32-20)27-9-11-28(12-10-27)21(29)17-5-3-4-6-19(17)33-23(24,25)26/h3-8,13-14H,2,9-12H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.92E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100651 (CHEMBL3323164) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)CC1CCCCC1 Show InChI InChI=1S/C23H30N2O4/c1-2-28-23(27)21-16-18-15-19(8-9-20(18)29-21)24-10-12-25(13-11-24)22(26)14-17-6-4-3-5-7-17/h8-9,15-17H,2-7,10-14H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.63E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100642 (CHEMBL3323253) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1ccccc1C(F)(F)F Show InChI InChI=1S/C23H21F3N2O4/c1-2-31-22(30)20-14-15-13-16(7-8-19(15)32-20)27-9-11-28(12-10-27)21(29)17-5-3-4-6-18(17)23(24,25)26/h3-8,13-14H,2,9-12H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100648 (CHEMBL3323167) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1ccco1 Show InChI InChI=1S/C20H20N2O5/c1-2-25-20(24)18-13-14-12-15(5-6-16(14)27-18)21-7-9-22(10-8-21)19(23)17-4-3-11-26-17/h3-6,11-13H,2,7-10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.73E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100693 (CHEMBL3323156) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C23H23FN2O4/c1-2-29-23(28)21-15-17-14-19(7-8-20(17)30-21)25-9-11-26(12-10-25)22(27)13-16-3-5-18(24)6-4-16/h3-8,14-15H,2,9-13H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100636 (CHEMBL3323256) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)CC(C)C Show InChI InChI=1S/C20H26N2O4/c1-4-25-20(24)18-13-15-12-16(5-6-17(15)26-18)21-7-9-22(10-8-21)19(23)11-14(2)3/h5-6,12-14H,4,7-11H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50366824 (Avelox | MOXIFLOXACIN | Moxifl-oxacin) Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 |r| Show InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit B (Mycobacterium smegmatis)	BDBM50100639 (CHEMBL3323248) Show SMILES CCOC(=O)c1cc2cc(ccc2o1)N1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C23H21F3N2O4/c1-2-31-22(30)20-14-16-13-18(7-8-19(16)32-20)27-9-11-28(12-10-27)21(29)15-3-5-17(6-4-15)23(24,25)26/h3-8,13-14H,2,9-12H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology& Science-Pilani Curated by ChEMBL					Assay Description Inhibition of 6-His-tagged Mycobacterium smegmatis GyrB expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 100 mins in presence of AT...				Bioorg Med Chem 22: 4924-34 (2014) Article DOI: 10.1016/j.bmc.2014.06.041 BindingDB Entry DOI: 10.7270/Q2J9685H
					More data for this Ligand-Target Pair