Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 9433   

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
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466327 (US10799494, Compound CK-2-88) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(Cc2ccccc2)cc1 Show InChI InChI=1S/C23H19NO/c1-16-22(24-21-10-6-5-9-20(21)23(16)25)19-13-11-18(12-14-19)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466330 (US10799494, Compound PG-203) Show SMILES Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C23H16F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466340 (US10799494, Example WDH-2G-6) Show SMILES CC(C)c1c([nH]c2ccccc2c1=O)-c1cnn(Cc2ccc(OC(F)(F)F)cc2)c1 Show InChI InChI=1S/C23H20F3N3O2/c1-14(2)20-21(28-19-6-4-3-5-18(19)22(20)30)16-11-27-29(13-16)12-15-7-9-17(10-8-15)31-23(24,25)26/h3-11,13-14H,12H2,1-2H3,(H,28,30)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466333 (US10799494, Compound LT-9) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(Cc2ccc(F)cc2)cc1 Show InChI InChI=1S/C23H18FNO/c1-15-22(25-21-5-3-2-4-20(21)23(15)26)18-10-6-16(7-11-18)14-17-8-12-19(24)13-9-17/h2-13H,14H2,1H3,(H,25,26)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466310 (US10799494, Compound CK-3-22) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1 Show InChI InChI=1S/C22H15F3N2O3/c1-13-20(27-18-5-3-2-4-17(18)21(13)28)14-6-11-19(26-12-14)29-15-7-9-16(10-8-15)30-22(23,24)25/h2-12H,1H3,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466334 (US10799494, Compound GN-1710) Show SMILES CCOC(=O)c1c([nH]c2ccccc2c1=O)-c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C26H20F3NO4/c1-2-33-25(32)22-23(30-21-6-4-3-5-20(21)24(22)31)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)34-26(27,28)29/h3-14H,2,15H2,1H3,(H,30,31)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466326 (US10799494, Compound MTD-403) Show SMILES Cc1c([nH]c2cc(F)cc(F)c2c1=O)-c1ccc(cc1)N1CCCCC1 Show InChI InChI=1S/C21H20F2N2O/c1-13-20(24-18-12-15(22)11-17(23)19(18)21(13)26)14-5-7-16(8-6-14)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,26)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466336 (US10799494, Compound SL-2-25) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(nc1)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C22H15F3N2O2/c1-13-20(27-19-5-3-2-4-17(19)21(13)28)15-8-11-18(26-12-15)14-6-9-16(10-7-14)29-22(23,24)25/h2-12H,1H3,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466332 (US10799494, Compound RKA-73) Show SMILES On1c(cc(=O)c2ccccc12)-c1ccc(Cc2ccc(OC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C23H16F3NO3/c24-23(25,26)30-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27(21)29/h1-12,14,29H,13H2	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466341 (US10799494, Example WDH-2R-4) Show SMILES CC(C)c1c([nH]c2ccccc2c1=O)-c1cnn(CCc2ccc(OC(F)(F)F)cc2)c1 Show InChI InChI=1S/C24H22F3N3O2/c1-15(2)21-22(29-20-6-4-3-5-19(20)23(21)31)17-13-28-30(14-17)12-11-16-7-9-18(10-8-16)32-24(25,26)27/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466316 (US10799494, Compound RKA-307) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(cc1)N1CCCCC1 Show InChI InChI=1S/C21H22N2O/c1-15-20(22-19-8-4-3-7-18(19)21(15)24)16-9-11-17(12-10-16)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,24)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466331 (US10799494, Compound RKA-70) Show SMILES FC(F)(F)Oc1ccc(Cc2ccc(cc2)-c2cc(=O)c3ccccc3[nH]2)cc1 Show InChI InChI=1S/C23H16F3NO2/c24-23(25,26)29-18-11-7-16(8-12-18)13-15-5-9-17(10-6-15)21-14-22(28)19-3-1-2-4-20(19)27-21/h1-12,14H,13H2,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	750	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466320 (US10799494, Compound RKA-310) Show SMILES COc1ccc2c(c1)[nH]c(-c1ccc(cc1)N1CCCCC1)c(C)c2=O Show InChI InChI=1S/C22H24N2O2/c1-15-21(23-20-14-18(26-2)10-11-19(20)22(15)25)16-6-8-17(9-7-16)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13H2,1-2H3,(H,23,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466342 (US10799494, Example RKA 142) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(nc1)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H15F3N2O/c1-13-20(27-19-5-3-2-4-17(19)21(13)28)15-8-11-18(26-12-15)14-6-9-16(10-7-14)22(23,24)25/h2-12H,1H3,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466328 (US10799494, Compound CK-3-23) Show SMILES COc1c(C)c(nc2ccccc12)-c1ccc(Cc2ccccc2)cc1 Show InChI InChI=1S/C24H21NO/c1-17-23(25-22-11-7-6-10-21(22)24(17)26-2)20-14-12-19(13-15-20)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466314 (US10799494, Compound RKA-259) Show SMILES COc1ccc2c(c1)[nH]c(-c1ccc(Oc3ccc(OC(F)(F)F)cc3)nc1)c(C)c2=O Show InChI InChI=1S/C23H17F3N2O4/c1-13-21(28-19-11-17(30-2)8-9-18(19)22(13)29)14-3-10-20(27-12-14)31-15-4-6-16(7-5-15)32-23(24,25)26/h3-12H,1-2H3,(H,28,29)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466335 (US10799494, Compound PG-128) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(nc1)-c1ccc(nc1)C(F)(F)F Show InChI InChI=1S/C21H14F3N3O/c1-12-19(27-17-5-3-2-4-15(17)20(12)28)14-6-8-16(25-11-14)13-7-9-18(26-10-13)21(22,23)24/h2-11H,1H3,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466339 (US10799494, Compound WDH-2A-9) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1cnn(Cc2ccc(OC(F)(F)F)cc2)c1 Show InChI InChI=1S/C21H16F3N3O2/c1-13-19(26-18-5-3-2-4-17(18)20(13)28)15-10-25-27(12-15)11-14-6-8-16(9-7-14)29-21(22,23)24/h2-10,12H,11H2,1H3,(H,26,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466329 (US10799494, Compound CK-2-63) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 Show InChI InChI=1S/C23H16F3NO3/c1-14-21(27-20-5-3-2-4-19(20)22(14)28)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466337 (US10799494, Compound WDH-1U-10) Show SMILES CCOC(=O)c1c([nH]c2ccccc2c1=O)-c1ccc(cc1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C24H18ClNO3/c1-2-29-24(28)21-22(26-20-6-4-3-5-19(20)23(21)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-14H,2H2,1H3,(H,26,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466311 (US10799494, Compound CK-3-14) Show SMILES Cc1c([nH]c2ccccc2c1=O)-c1ccc(Oc2ccc(F)cc2)nc1 Show InChI InChI=1S/C21H15FN2O2/c1-13-20(24-18-5-3-2-4-17(18)21(13)25)14-6-11-19(23-12-14)26-16-9-7-15(22)8-10-16/h2-12H,1H3,(H,24,25)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.06E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair
Probable integral membrane cytochrome D ubiquinol oxidase (Subunit II) CydB (Cytochrome BD-I oxidase subunit II) ()	BDBM466338 (US10799494, Compound WDH-1W-5) Show SMILES FC(F)(F)Oc1ccc(Cn2cc(cn2)-c2cc(=O)c3ccccc3[nH]2)cc1 Show InChI InChI=1S/C20H14F3N3O2/c21-20(22,23)28-15-7-5-13(6-8-15)11-26-12-14(10-24-26)18-9-19(27)16-3-1-2-4-17(16)25-18/h1-10,12H,11H2,(H,25,27)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA US Patent					Assay Description The Mtb cytochrome bd inhibition assay described in accompanying Example section, or elsewhere in the literature, may be used to measure the pharmaco...				US Patent US10799494 (2020) BindingDB Entry DOI: 10.7270/Q20C4ZVQ
					More data for this Ligand-Target Pair