Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'biagini' and Initial = 'ga'   

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
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM50113463 (CHEMBL537586) Show SMILES CC(C)N(C)C(=O)n1cnc(n1)S(=O)(=O)C1CC2CCC1C2 Show InChI InChI=1S/C14H22N4O3S/c1-9(2)17(3)14(19)18-8-15-13(16-18)22(20,21)12-7-10-4-5-11(12)6-10/h8-12H,4-7H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of DPP4 (unknown origin)				J Med Chem 58: 6448-55 (2015) Article DOI: 10.1021/acs.jmedchem.5b00434 BindingDB Entry DOI: 10.7270/Q2N018BP
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM151585 (US11739089, Compound Ketoconazole | US8987315, Ket...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM151585 (US11739089, Compound Ketoconazole | US8987315, Ket...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM79214 (1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthr...) Show SMILES CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F Show InChI InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human cloned ERG				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					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
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50273689 (CHEMBL4128999) Show SMILES Cc1ccccc1CN1CCc2sccc2C1 Show InChI InChI=1S/C15H17NS/c1-12-4-2-3-5-13(12)10-16-8-6-15-14(11-16)7-9-17-15/h2-5,7,9H,6,8,10-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50090677 (4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...) Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1 Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide methylhydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50041457 (4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...) Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human cloned ERG				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM22985 (Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...) Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human cloned ERG				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50041457 (4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...) Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C8				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50134936 (2-(tert-Butylamino-methyl)-5-(7-chloro-quinolin-4-...) Show SMILES CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50134934 (5-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...) Show SMILES CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-3-5-14(10-18(12)23)22-16-7-8-21-17-9-13(19)4-6-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50236897 (3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...) Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1 Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					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) ()	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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50134931 (5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...) Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human cloned ERG				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50041457 (4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...) Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50056190 (4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...) Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					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) ()	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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50134931 (5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...) Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2D6				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50134936 (2-(tert-Butylamino-methyl)-5-(7-chloro-quinolin-4-...) Show SMILES CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human cloned ERG				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50134934 (5-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...) Show SMILES CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-3-5-14(10-18(12)23)22-16-7-8-21-17-9-13(19)4-6-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50056190 (4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...) Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human cloned ERG				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					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
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50134931 (5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...) Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C8				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50041457 (4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...) Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50273688 (CHEMBL4127539) Show SMILES C(N1CCOCC1)c1ccc(cc1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 |TLB:32:31:27.26.25:29,THB:32:26:29:21.30.31,27:26:21:28.29.30,27:28:21:26.25.32,(41.94,-38.08,;42.71,-39.42,;41.93,-40.75,;42.69,-42.09,;44.24,-42.1,;45.02,-40.76,;44.25,-39.41,;40.39,-38.08,;39.61,-39.42,;38.07,-39.41,;37.31,-38.07,;38.08,-36.74,;39.62,-36.74,;35.77,-38.06,;34.99,-39.39,;33.46,-39.39,;32.69,-38.05,;33.46,-36.72,;35,-36.73,;31.92,-39.38,;30.39,-39.38,;29.63,-38.04,;30.39,-36.71,;31.93,-36.72,;28.73,-39.28,;27.39,-38.74,;26.6,-37.56,;24.87,-37.89,;26.34,-38.44,;27.15,-39.72,;27.26,-37.14,;28.84,-36.75,;27.46,-36.35,)| Show InChI InChI=1S/C27H37NO5/c1-3-22(4-2-19(1)18-28-9-11-29-12-10-28)23-5-7-26(8-6-23)30-32-27(33-31-26)24-14-20-13-21(16-24)17-25(27)15-20/h1-4,20-21,23-25H,5-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50273688 (CHEMBL4127539) Show SMILES C(N1CCOCC1)c1ccc(cc1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 |TLB:32:31:27.26.25:29,THB:32:26:29:21.30.31,27:26:21:28.29.30,27:28:21:26.25.32,(41.94,-38.08,;42.71,-39.42,;41.93,-40.75,;42.69,-42.09,;44.24,-42.1,;45.02,-40.76,;44.25,-39.41,;40.39,-38.08,;39.61,-39.42,;38.07,-39.41,;37.31,-38.07,;38.08,-36.74,;39.62,-36.74,;35.77,-38.06,;34.99,-39.39,;33.46,-39.39,;32.69,-38.05,;33.46,-36.72,;35,-36.73,;31.92,-39.38,;30.39,-39.38,;29.63,-38.04,;30.39,-36.71,;31.93,-36.72,;28.73,-39.28,;27.39,-38.74,;26.6,-37.56,;24.87,-37.89,;26.34,-38.44,;27.15,-39.72,;27.26,-37.14,;28.84,-36.75,;27.46,-36.35,)| Show InChI InChI=1S/C27H37NO5/c1-3-22(4-2-19(1)18-28-9-11-29-12-10-28)23-5-7-26(8-6-23)30-32-27(33-31-26)24-14-20-13-21(16-24)17-25(27)15-20/h1-4,20-21,23-25H,5-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50273688 (CHEMBL4127539) Show SMILES C(N1CCOCC1)c1ccc(cc1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 |TLB:32:31:27.26.25:29,THB:32:26:29:21.30.31,27:26:21:28.29.30,27:28:21:26.25.32,(41.94,-38.08,;42.71,-39.42,;41.93,-40.75,;42.69,-42.09,;44.24,-42.1,;45.02,-40.76,;44.25,-39.41,;40.39,-38.08,;39.61,-39.42,;38.07,-39.41,;37.31,-38.07,;38.08,-36.74,;39.62,-36.74,;35.77,-38.06,;34.99,-39.39,;33.46,-39.39,;32.69,-38.05,;33.46,-36.72,;35,-36.73,;31.92,-39.38,;30.39,-39.38,;29.63,-38.04,;30.39,-36.71,;31.93,-36.72,;28.73,-39.28,;27.39,-38.74,;26.6,-37.56,;24.87,-37.89,;26.34,-38.44,;27.15,-39.72,;27.26,-37.14,;28.84,-36.75,;27.46,-36.35,)| Show InChI InChI=1S/C27H37NO5/c1-3-22(4-2-19(1)18-28-9-11-29-12-10-28)23-5-7-26(8-6-23)30-32-27(33-31-26)24-14-20-13-21(16-24)17-25(27)15-20/h1-4,20-21,23-25H,5-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50273688 (CHEMBL4127539) Show SMILES C(N1CCOCC1)c1ccc(cc1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 |TLB:32:31:27.26.25:29,THB:32:26:29:21.30.31,27:26:21:28.29.30,27:28:21:26.25.32,(41.94,-38.08,;42.71,-39.42,;41.93,-40.75,;42.69,-42.09,;44.24,-42.1,;45.02,-40.76,;44.25,-39.41,;40.39,-38.08,;39.61,-39.42,;38.07,-39.41,;37.31,-38.07,;38.08,-36.74,;39.62,-36.74,;35.77,-38.06,;34.99,-39.39,;33.46,-39.39,;32.69,-38.05,;33.46,-36.72,;35,-36.73,;31.92,-39.38,;30.39,-39.38,;29.63,-38.04,;30.39,-36.71,;31.93,-36.72,;28.73,-39.28,;27.39,-38.74,;26.6,-37.56,;24.87,-37.89,;26.34,-38.44,;27.15,-39.72,;27.26,-37.14,;28.84,-36.75,;27.46,-36.35,)| Show InChI InChI=1S/C27H37NO5/c1-3-22(4-2-19(1)18-28-9-11-29-12-10-28)23-5-7-26(8-6-23)30-32-27(33-31-26)24-14-20-13-21(16-24)17-25(27)15-20/h1-4,20-21,23-25H,5-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50056190 (4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...) Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C8				J Med Chem 52: 1408-15 (2010) Article DOI: 10.1021/jm8012618 BindingDB Entry DOI: 10.7270/Q2348KCX
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50273688 (CHEMBL4127539) Show SMILES C(N1CCOCC1)c1ccc(cc1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3 |TLB:32:31:27.26.25:29,THB:32:26:29:21.30.31,27:26:21:28.29.30,27:28:21:26.25.32,(41.94,-38.08,;42.71,-39.42,;41.93,-40.75,;42.69,-42.09,;44.24,-42.1,;45.02,-40.76,;44.25,-39.41,;40.39,-38.08,;39.61,-39.42,;38.07,-39.41,;37.31,-38.07,;38.08,-36.74,;39.62,-36.74,;35.77,-38.06,;34.99,-39.39,;33.46,-39.39,;32.69,-38.05,;33.46,-36.72,;35,-36.73,;31.92,-39.38,;30.39,-39.38,;29.63,-38.04,;30.39,-36.71,;31.93,-36.72,;28.73,-39.28,;27.39,-38.74,;26.6,-37.56,;24.87,-37.89,;26.34,-38.44,;27.15,-39.72,;27.26,-37.14,;28.84,-36.75,;27.46,-36.35,)| Show InChI InChI=1S/C27H37NO5/c1-3-22(4-2-19(1)18-28-9-11-29-12-10-28)23-5-7-26(8-6-23)30-32-27(33-31-26)24-14-20-13-21(16-24)17-25(27)15-20/h1-4,20-21,23-25H,5-18H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Liverpool Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 4 to 40 mins in presence of NADPH by LCMS analysis				Bioorg Med Chem 26: 2996-3005 (2018) Article DOI: 10.1016/j.bmc.2018.05.006 BindingDB Entry DOI: 10.7270/Q2K076SB
					More data for this Ligand-Target Pair

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