Compile Data Set for Download or QSAR

Found 4023 hits of ic50 for UniProtKB: P05177   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02071 BindingDB Entry DOI: 10.7270/Q2833X3S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50609928 (CHEMBL5279681) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	0.125	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50507479 (CHEMBL4447260) Show SMILES COc1cc(OCCn2ccnc2)cc(\C=C\c2cccs2)c1 Show InChI InChI=1S/C18H18N2O2S/c1-21-16-11-15(4-5-18-3-2-10-23-18)12-17(13-16)22-9-8-20-7-6-19-14-20/h2-7,10-14H,8-9H2,1H3/b5-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 expressed in Escherichia coli membranes co-expressing NADPH-P450 reductase assessed as reduction in ethoxyreso...				ACS Med Chem Lett 9: 1247-1252 (2018) Article DOI: 10.1021/acsmedchemlett.8b00409 BindingDB Entry DOI: 10.7270/Q2V1284K
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01559 BindingDB Entry DOI: 10.7270/Q27P9361
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50325213 (2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-bromophe...) Show SMILES CC(C)(C)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Br)cc1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H20BrCl2N7S/c1-24(2,3)23-31-30-22(35-23)20-17(11-33-13-28-12-29-33)21(14-4-6-15(25)7-5-14)34(32-20)19-9-8-16(26)10-18(19)27/h4-10,12-13H,11H2,1-3H3	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	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Green Cross Corporation Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes after 30 mins				Bioorg Med Chem 18: 6377-88 (2010) Article DOI: 10.1016/j.bmc.2010.07.013 BindingDB Entry DOI: 10.7270/Q2XG9RBT
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50420191 (ACETPHENETIDIN | Acetophenetidin | PHENACETIN) Show SMILES CCOc1ccc(NC(C)=O)cc1 Show InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval, Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase in using 7-ethoxyresorufin as substrate in ...				Eur J Med Chem 135: 296-306 (2017) Article DOI: 10.1016/j.ejmech.2017.04.042 BindingDB Entry DOI: 10.7270/Q26Q20QW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 expressed in Escherichia coli membranes assessed as reduction in 7-ethoxyresorufin O-deethylation activity				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of CYP1A2				Bioorg Med Chem 15: 5047-60 (2007) Article DOI: 10.1016/j.bmc.2007.05.046 BindingDB Entry DOI: 10.7270/Q20R9Q7F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A2 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins fo...				Citation and Details Article DOI: 10.1016/j.ejmech.2019.112028 BindingDB Entry DOI: 10.7270/Q26M3BG7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50214608 (CHEMBL279564 | pyrene) Show SMILES c1cc2ccc3cccc4ccc(c1)c2c34 Show InChI InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of CYP1A2				Bioorg Med Chem 15: 5047-60 (2007) Article DOI: 10.1016/j.bmc.2007.05.046 BindingDB Entry DOI: 10.7270/Q20R9Q7F
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50136037 (1-(4-Butoxy-phenyl)-1H-imidazole | CHEMBL112532) Show SMILES CCCCOc1ccc(cc1)-n1ccnc1 Show InChI InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Taisho Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Concentration required to inhibit cytochrome P450 1A2.				J Med Chem 46: 5416-27 (2003) Article DOI: 10.1021/jm020557k BindingDB Entry DOI: 10.7270/Q2QF8S96
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50136037 (1-(4-Butoxy-phenyl)-1H-imidazole | CHEMBL112532) Show SMILES CCCCOc1ccc(cc1)-n1ccnc1 Show InChI InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Taisho Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of cytochrome P450 1A2				Bioorg Med Chem Lett 14: 333-6 (2003) BindingDB Entry DOI: 10.7270/Q2JD4W74
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00468 BindingDB Entry DOI: 10.7270/Q29027TT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50259240 ((5-(1-Benzyl-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl...) Show SMILES NCc1noc(n1)-c1nn(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C17H15N5O/c18-10-15-19-17(23-21-15)16-13-8-4-5-9-14(13)22(20-16)11-12-6-2-1-3-7-12/h1-9H,10-11,18H2	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
University College London Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2				J Med Chem 52: 2694-707 (2009) Article DOI: 10.1021/jm801180p BindingDB Entry DOI: 10.7270/Q2GT5N3B
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50335818 (6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol | ...) Show SMILES Oc1cccc(c1)-c1ccc2c(c(O)ccc2c1)-c1cccnc1 Show InChI InChI=1S/C21H15NO2/c23-18-5-1-3-14(12-18)15-6-8-19-16(11-15)7-9-20(24)21(19)17-4-2-10-22-13-17/h1-13,23-24H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Saarland University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2				J Med Chem 54: 534-47 (2011) Article DOI: 10.1021/jm1009082 BindingDB Entry DOI: 10.7270/Q2WH2Q7F
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM143355 (US9682953, 20.A-1) Show SMILES CCOC(=O)Cn1nc2C(=O)N(C(c2c1C(C)C)c1ccc(Cl)cc1C)c1cc(Cl)ccc1C Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)20-8-11-23(30-16-20)33-22-5-1-3-18(14-22)13-17-6-9-21(10-7-17)31-24(32)19-4-2-12-29-15-19/h1-5,8,11-16,21H,6-7,9-10H2,(H,31,32)/b17-13-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>10	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured...				Bioorg Med Chem Lett 29: 238-243 (2019) Article DOI: 10.1016/j.bmcl.2018.11.048 BindingDB Entry DOI: 10.7270/Q2125X14
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50131050 (1-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[...) Show SMILES COc1cccc2c1nc1-c3[nH]c4ccccc4c3CCn1c2=O Show InChI InChI=1S/C19H15N3O2/c1-24-15-8-4-6-13-16(15)21-18-17-12(9-10-22(18)19(13)23)11-5-2-3-7-14(11)20-17/h2-8,20H,9-10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
National Research Institute of Chinese Medicine Curated by ChEMBL					Assay Description Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s				Bioorg Med Chem Lett 13: 2535-8 (2003) BindingDB Entry DOI: 10.7270/Q2805341
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50108048 ((E)-2-(3,5-dimethoxystyryl)thiophene | 2-[(E)-2-(3...) Show SMILES COc1cc(OC)cc(\C=C\c2cccs2)c1 Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 expressed in Escherichia coli membranes co-expressing NADPH-P450 reductase assessed as reduction in ethoxyreso...				ACS Med Chem Lett 9: 1247-1252 (2018) Article DOI: 10.1021/acsmedchemlett.8b00409 BindingDB Entry DOI: 10.7270/Q2V1284K
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50159640 (2-(4-Chloro-phenyl)-benzo[h]chromen-4-one | CHEMBL...) Show SMILES Clc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11ClO2/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and...				Eur J Med Chem 187: (2020) Article DOI: 10.1016/j.ejmech.2019.111938 BindingDB Entry DOI: 10.7270/Q2SX6HMM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50108048 ((E)-2-(3,5-dimethoxystyryl)thiophene | 2-[(E)-2-(3...) Show SMILES COc1cc(OC)cc(\C=C\c2cccs2)c1 Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2				J Med Chem 45: 160-4 (2001) BindingDB Entry DOI: 10.7270/Q2668CGD
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50134367 (2-[(Z)-2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene |...) Show SMILES COc1cc(OC)cc(\C=C/c2cccs2)c1 Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5-	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	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of CYP1A2				Bioorg Med Chem 15: 5047-60 (2007) Article DOI: 10.1016/j.bmc.2007.05.046 BindingDB Entry DOI: 10.7270/Q20R9Q7F
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
De Montfort University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in supersomes (unknown origin)				Eur J Med Chem 129: 159-174 (2017) Article DOI: 10.1016/j.ejmech.2017.02.016 BindingDB Entry DOI: 10.7270/Q26T0PX4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mi...				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112465 BindingDB Entry DOI: 10.7270/Q23X8BCZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50159609 (2-(4-Fluoro-phenyl)-benzo[h]chromen-4-one | CHEMBL...) Show SMILES Fc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11FO2/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H	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	12	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and...				Eur J Med Chem 187: (2020) Article DOI: 10.1016/j.ejmech.2019.111938 BindingDB Entry DOI: 10.7270/Q2SX6HMM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50060418 (5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...) Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of heterologously expressed human Cytochrome P450 1A2 at 500 uM				J Med Chem 40: 3494-6 (1997) Article DOI: 10.1021/jm970424c BindingDB Entry DOI: 10.7270/Q2PG1QTG
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50060418 (5-Methylsulfanyl-6-trifluoromethyl-2,3-dihydro-ind...) Show SMILES CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F Show InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of heterologously expressed human cytochrome P450 1A2				J Med Chem 43: 1123-34 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q23X85V5
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM143362 (US9682953, 20.A-5) Show SMILES Cc1cc(cnc1N)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,-.39,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;10,1.93,;11.34,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)| Show InChI InChI=1S/C26H25F3N4O2/c1-16-11-19(14-32-24(16)30)25(34)33-21-8-5-17(6-9-21)12-18-3-2-4-22(13-18)35-23-10-7-20(15-31-23)26(27,28)29/h2-4,7,10-15,21H,5-6,8-9H2,1H3,(H2,30,32)(H,33,34)/b17-12-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>13	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured...				Bioorg Med Chem Lett 29: 238-243 (2019) Article DOI: 10.1016/j.bmcl.2018.11.048 BindingDB Entry DOI: 10.7270/Q2125X14
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM143373 (US9682953, 20.A-10 | US9682953, 20.A-9) Show SMILES Nc1ncc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(11.34,2.69,;10,1.93,;10,.38,;8.67,-.38,;7.34,.38,;7.34,1.93,;8.67,2.69,;6,-.38,;6,-1.93,;4.67,.38,;3.33,-.38,;3.33,-1.93,;2,-2.69,;.67,-1.93,;.67,-.38,;2,.38,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-4.67,-.38,;-4.67,-1.93,;-6,-2.69,;-7.34,-1.93,;-7.34,-.38,;-8.67,.38,;-10,-.38,;-10,-1.93,;-8.67,-2.69,;-11.34,.38,;-12.67,-.39,;-11.34,1.93,;-11.34,-1.16,;-3.33,-2.69,)| Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-6-9-21(29-14-18)34-20-3-1-2-16(11-20)10-15-4-7-19(8-5-15)32-22(33)17-12-30-23(28)31-13-17/h1-3,6,9-14,19H,4-5,7-8H2,(H,32,33)(H2,28,30,31)/b15-10-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>13	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured...				Bioorg Med Chem Lett 29: 238-243 (2019) Article DOI: 10.1016/j.bmcl.2018.11.048 BindingDB Entry DOI: 10.7270/Q2125X14
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM143359 (US9682953, 20.A-3) Show SMILES Nc1ccc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1 |(12.65,-1.17,;11.31,-1.94,;11.31,-3.48,;9.98,-4.25,;8.65,-3.48,;8.65,-1.94,;9.98,-1.17,;7.31,-4.25,;7.31,-5.79,;5.98,-3.48,;4.65,-4.25,;4.65,-5.79,;3.31,-6.56,;1.98,-5.79,;1.98,-4.25,;3.31,-3.48,;.65,-6.56,;-.69,-5.79,;-.69,-4.25,;-2.02,-3.48,;-3.36,-4.25,;-3.36,-5.79,;-4.69,-6.56,;-6.02,-5.79,;-6.02,-4.25,;-7.36,-3.48,;-8.69,-4.25,;-8.69,-5.79,;-7.36,-6.56,;-10.02,-3.48,;-11.36,-4.25,;-10.02,-1.94,;-10.02,-5.02,;-2.02,-6.56,)| Show InChI InChI=1S/C25H23F3N4O2/c26-25(27,28)19-7-11-23(31-15-19)34-21-3-1-2-17(13-21)12-16-4-8-20(9-5-16)32-24(33)18-6-10-22(29)30-14-18/h1-3,6-7,10-15,20H,4-5,8-9H2,(H2,29,30)(H,32,33)/b16-12-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>13	n/a	n/a	n/a	n/a	n/a	n/a
Advinus Therapeutics Limited Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured...				Bioorg Med Chem Lett 29: 238-243 (2019) Article DOI: 10.1016/j.bmcl.2018.11.048 BindingDB Entry DOI: 10.7270/Q2125X14
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50081718 (CHEMBL3422339) Show SMILES COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 Show InChI InChI=1S/C23H20O6/c1-25-16-8-6-5-7-13(16)19-12-15(24)14-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(14)29-19/h5-12H,1-4H3	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	14	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50432672 (CHEMBL2347912) Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6| Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2	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	14	n/a	n/a	n/a	n/a	n/a	n/a
Xavier University of Louisiana Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis				J Med Chem 56: 4082-92 (2013) Article DOI: 10.1021/jm4003654 BindingDB Entry DOI: 10.7270/Q2CN758W
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50609934 (CHEMBL5287897) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM103338 (US8546392, 59) Show SMILES OC(=O)CCC(=O)Nc1ccc(cc1)-c1c(O)ccc2cc(ccc12)-c1cccc(O)c1 Show InChI InChI=1S/C26H21NO5/c28-21-3-1-2-17(15-21)18-6-10-22-19(14-18)7-11-23(29)26(22)16-4-8-20(9-5-16)27-24(30)12-13-25(31)32/h1-11,14-15,28-29H,12-13H2,(H,27,30)(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Universitaet des Saarlandes US Patent					Assay Description Inhibition assay using P450 CYP enzymes.				US Patent US8546392 (2013) BindingDB Entry DOI: 10.7270/Q2WW7G8P
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50081712 (CHEMBL3422335) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1 Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,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	15	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50081709 (CHEMBL3422257) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1 Show InChI InChI=1S/C22H18O5/c1-24-16-9-10-17(25-2)21-20(16)19(26-3)11-14-15(23)12-18(27-22(14)21)13-7-5-4-6-8-13/h4-12H,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	16	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				Bioorg Med Chem Lett 29: 2016-2024 (2019) Article DOI: 10.1016/j.bmcl.2019.06.040 BindingDB Entry DOI: 10.7270/Q2N01B1G
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50081709 (CHEMBL3422257) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1 Show InChI InChI=1S/C22H18O5/c1-24-16-9-10-17(25-2)21-20(16)19(26-3)11-14-15(23)12-18(27-22(14)21)13-7-5-4-6-8-13/h4-12H,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	16	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50081720 (CHEMBL3422340) Show SMILES COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 Show InChI InChI=1S/C23H20O6/c1-25-14-7-5-13(6-8-14)19-12-16(24)15-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(15)29-19/h5-12H,1-4H3	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	16	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112895 BindingDB Entry DOI: 10.7270/Q2KW5KS3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP1A2 in human liver microsomes after 20 mins by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00500 BindingDB Entry DOI: 10.7270/Q28D00ZS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50201124 (3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidaz...) Show SMILES Cc1cc(cc2nc([nH]c12)-c1c(NCC(O)c2cccc(Cl)c2)cc[nH]c1=O)-n1ccnc1 Show InChI InChI=1S/C24H21ClN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<18	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co Curated by ChEMBL					Assay Description Concentration required to inhibit Cytochrome P450 1A2 in vitro by 50%				J Med Chem 48: 5639-43 (2005) Article DOI: 10.1021/jm050392q BindingDB Entry DOI: 10.7270/Q2MW2GPP
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and...				Eur J Med Chem 187: (2020) Article DOI: 10.1016/j.ejmech.2019.111938 BindingDB Entry DOI: 10.7270/Q2SX6HMM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50159614 (2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one | CHEMBL...) Show SMILES Fc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11FO2/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11H	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	18	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and...				Eur J Med Chem 187: (2020) Article DOI: 10.1016/j.ejmech.2019.111938 BindingDB Entry DOI: 10.7270/Q2SX6HMM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50081721 (CHEMBL3422341) Show SMILES COc1ccc(cc1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 Show InChI InChI=1S/C24H22O7/c1-26-16-7-6-13(10-20(16)29-4)19-12-15(25)14-11-21(30-5)22-17(27-2)8-9-18(28-3)23(22)24(14)31-19/h6-12H,1-5H3	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	19	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Xavier University of Louisiana Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis				J Med Chem 56: 4082-92 (2013) Article DOI: 10.1021/jm4003654 BindingDB Entry DOI: 10.7270/Q2CN758W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114569 BindingDB Entry DOI: 10.7270/Q251437D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50452363 (CHEMBL4212722) Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1 Show InChI InChI=1S/C14H20NO/c1-15-9-3-5-11-10-4-2-6-14(16)12(10)7-8-13(11)15/h3,5,9-10,12,14,16H,2,4,6-8H2,1H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
De Montfort University Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...				Bioorg Med Chem Lett 27: 5409-5414 (2017) Article DOI: 10.1016/j.bmcl.2017.11.009 BindingDB Entry DOI: 10.7270/Q2MP55TT
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50452363 (CHEMBL4212722) Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1 Show InChI InChI=1S/C14H20NO/c1-15-9-3-5-11-10-4-2-6-14(16)12(10)7-8-13(11)15/h3,5,9-10,12,14,16H,2,4,6-8H2,1H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
De Montfort University Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...				Bioorg Med Chem Lett 27: 5409-5414 (2017) Article DOI: 10.1016/j.bmcl.2017.11.009 BindingDB Entry DOI: 10.7270/Q2MP55TT
					More data for this Ligand-Target Pair

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