Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 50006841   

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
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503761 (CHEMBL4514232) Show SMILES [N-]=[N+]=Nc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11N3O2/c20-22-21-14-6-3-5-13(10-14)18-11-17(23)16-9-8-12-4-1-2-7-15(12)19(16)24-18/h1-11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503773 (CHEMBL4474660) Show SMILES [N-]=[N+]=Nc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503774 (CHEMBL4444783) Show SMILES [N-]=[N+]=N[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(42.41,-14.25,;41.09,-13.48,;39.76,-12.7,;38.42,-13.46,;38.4,-15,;37.07,-15.76,;35.75,-14.98,;35.75,-13.44,;37.09,-12.68,;34.41,-15.74,;34.41,-17.29,;33.07,-18.06,;33.06,-19.6,;31.74,-17.29,;30.4,-18.07,;29.07,-17.29,;29.07,-15.75,;27.74,-14.99,;27.73,-13.46,;29.06,-12.68,;30.39,-13.45,;30.4,-14.98,;31.74,-15.74,;33.07,-14.96,)| Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503773 (CHEMBL4474660) Show SMILES [N-]=[N+]=Nc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-11H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (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	11	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503772 (CHEMBL4579760) Show SMILES C=C=C[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(59.29,-14.71,;57.96,-13.94,;56.63,-13.16,;55.29,-13.92,;53.96,-13.14,;52.62,-13.9,;52.62,-15.44,;53.95,-16.22,;55.28,-15.46,;51.29,-16.2,;51.29,-17.75,;49.94,-18.52,;49.94,-20.06,;48.61,-17.75,;47.28,-18.52,;45.94,-17.75,;45.94,-16.21,;44.62,-15.45,;44.61,-13.92,;45.94,-13.14,;47.27,-13.9,;47.27,-15.44,;48.61,-16.2,;49.95,-15.42,)| Show InChI InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17-	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
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503772 (CHEMBL4579760) Show SMILES C=C=C[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(59.29,-14.71,;57.96,-13.94,;56.63,-13.16,;55.29,-13.92,;53.96,-13.14,;52.62,-13.9,;52.62,-15.44,;53.95,-16.22,;55.28,-15.46,;51.29,-16.2,;51.29,-17.75,;49.94,-18.52,;49.94,-20.06,;48.61,-17.75,;47.28,-18.52,;45.94,-17.75,;45.94,-16.21,;44.62,-15.45,;44.61,-13.92,;45.94,-13.14,;47.27,-13.9,;47.27,-15.44,;48.61,-16.2,;49.95,-15.42,)| Show InChI InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503767 (CHEMBL4547387) Show SMILES CC(=O)S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,wD:4.3,(20.04,-15.07,;18.7,-15.83,;18.69,-17.37,;17.37,-15.05,;16.03,-15.81,;14.7,-15.03,;13.36,-15.79,;13.36,-17.33,;14.68,-18.11,;16.01,-17.35,;12.02,-18.1,;12.02,-19.64,;10.68,-20.41,;10.67,-21.95,;9.34,-19.64,;8.01,-20.42,;6.68,-19.64,;6.68,-18.1,;5.35,-17.34,;5.34,-15.81,;6.67,-15.03,;8,-15.8,;8.01,-17.33,;9.35,-18.09,;10.68,-17.32,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503770 (CHEMBL4571646) Show SMILES [N-]=[N+]=NCC1CCC(CC1)c1cc(=O)c2ccc3ccccc3c2o1 |(67.02,-2.78,;65.69,-3.56,;64.35,-4.32,;63.02,-3.54,;61.68,-4.3,;61.67,-5.84,;60.34,-6.6,;59.01,-5.82,;59.01,-4.28,;60.35,-3.52,;57.68,-6.58,;57.68,-8.13,;56.33,-8.9,;56.33,-10.44,;55,-8.13,;53.67,-8.9,;52.33,-8.13,;52.34,-6.59,;51.01,-5.83,;51,-4.3,;52.33,-3.52,;53.66,-4.29,;53.66,-5.82,;55,-6.58,;56.34,-5.8,)| Show InChI InChI=1S/C20H19N3O2/c21-23-22-12-13-5-7-15(8-6-13)19-11-18(24)17-10-9-14-3-1-2-4-16(14)20(17)25-19/h1-4,9-11,13,15H,5-8,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503766 (CHEMBL4470607) Show SMILES CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,4.3,(19.82,-3.5,;18.48,-4.26,;18.47,-5.8,;17.15,-3.48,;15.81,-4.24,;15.79,-5.78,;14.46,-6.54,;13.14,-5.76,;13.14,-4.22,;14.48,-3.46,;11.8,-6.52,;11.8,-8.07,;10.46,-8.84,;10.45,-10.38,;9.13,-8.07,;7.79,-8.84,;6.46,-8.07,;6.46,-6.53,;5.14,-5.77,;5.12,-4.24,;6.45,-3.46,;7.79,-4.22,;7.79,-5.76,;9.13,-6.52,;10.46,-5.74,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503761 (CHEMBL4514232) Show SMILES [N-]=[N+]=Nc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11N3O2/c20-22-21-14-6-3-5-13(10-14)18-11-17(23)16-9-8-12-4-1-2-7-15(12)19(16)24-18/h1-11H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503767 (CHEMBL4547387) Show SMILES CC(=O)S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,wD:4.3,(20.04,-15.07,;18.7,-15.83,;18.69,-17.37,;17.37,-15.05,;16.03,-15.81,;14.7,-15.03,;13.36,-15.79,;13.36,-17.33,;14.68,-18.11,;16.01,-17.35,;12.02,-18.1,;12.02,-19.64,;10.68,-20.41,;10.67,-21.95,;9.34,-19.64,;8.01,-20.42,;6.68,-19.64,;6.68,-18.1,;5.35,-17.34,;5.34,-15.81,;6.67,-15.03,;8,-15.8,;8.01,-17.33,;9.35,-18.09,;10.68,-17.32,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503769 (CHEMBL4541853) Show SMILES C=C=C[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(58.87,-5.43,;57.55,-4.66,;56.22,-3.88,;54.88,-4.64,;54.87,-6.18,;53.53,-6.93,;52.21,-6.16,;52.21,-4.62,;53.55,-3.86,;50.88,-6.92,;50.87,-8.47,;49.53,-9.24,;49.53,-10.78,;48.2,-8.46,;46.87,-9.24,;45.53,-8.47,;45.53,-6.92,;44.21,-6.17,;44.2,-4.64,;45.53,-3.86,;46.86,-4.62,;46.86,-6.15,;48.2,-6.92,;49.53,-6.14,)| Show InChI InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503772 (CHEMBL4579760) Show SMILES C=C=C[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(59.29,-14.71,;57.96,-13.94,;56.63,-13.16,;55.29,-13.92,;53.96,-13.14,;52.62,-13.9,;52.62,-15.44,;53.95,-16.22,;55.28,-15.46,;51.29,-16.2,;51.29,-17.75,;49.94,-18.52,;49.94,-20.06,;48.61,-17.75,;47.28,-18.52,;45.94,-17.75,;45.94,-16.21,;44.62,-15.45,;44.61,-13.92,;45.94,-13.14,;47.27,-13.9,;47.27,-15.44,;48.61,-16.2,;49.95,-15.42,)| Show InChI InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503763 (CHEMBL4441141) Show SMILES S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,1.0,(18.72,-37.27,;17.37,-38.03,;17.36,-39.57,;16.03,-40.33,;14.71,-39.55,;14.7,-38.01,;16.05,-37.25,;13.37,-40.32,;13.37,-41.86,;12.02,-42.63,;12.02,-44.17,;10.69,-41.86,;9.36,-42.64,;8.02,-41.86,;8.03,-40.32,;6.7,-39.56,;6.69,-38.03,;8.02,-37.25,;9.35,-38.02,;9.36,-39.55,;10.69,-40.31,;12.03,-39.53,)| Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503771 (CHEMBL4476231) Show SMILES S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,wD:1.0,(37.21,-3.23,;35.87,-3.99,;34.54,-3.21,;33.2,-3.97,;33.2,-5.51,;34.53,-6.29,;35.86,-5.53,;31.87,-6.27,;31.86,-7.82,;30.52,-8.59,;30.52,-10.13,;29.19,-7.82,;27.86,-8.6,;26.52,-7.82,;26.52,-6.28,;25.2,-5.52,;25.19,-3.99,;26.52,-3.21,;27.85,-3.98,;27.85,-5.51,;29.19,-6.27,;30.53,-5.49,)| Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM89011 (2-(4-hydroxyphenyl)-4-benzo[h][1]benzopyranone | 2...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H12O3/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/h1-11,20H	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	43	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM89011 (2-(4-hydroxyphenyl)-4-benzo[h][1]benzopyranone | 2...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H12O3/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/h1-11,20H	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (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 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	54	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503766 (CHEMBL4470607) Show SMILES CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,4.3,(19.82,-3.5,;18.48,-4.26,;18.47,-5.8,;17.15,-3.48,;15.81,-4.24,;15.79,-5.78,;14.46,-6.54,;13.14,-5.76,;13.14,-4.22,;14.48,-3.46,;11.8,-6.52,;11.8,-8.07,;10.46,-8.84,;10.45,-10.38,;9.13,-8.07,;7.79,-8.84,;6.46,-8.07,;6.46,-6.53,;5.14,-5.77,;5.12,-4.24,;6.45,-3.46,;7.79,-4.22,;7.79,-5.76,;9.13,-6.52,;10.46,-5.74,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503768 (CHEMBL4573324) Show SMILES SC1CCCC(C1)c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-3-6-14(22)10-13)21-19-15-7-2-1-4-12(15)8-9-16(17)19/h1-2,4,7-9,11,13-14,22H,3,5-6,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					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	68	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503769 (CHEMBL4541853) Show SMILES C=C=C[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(58.87,-5.43,;57.55,-4.66,;56.22,-3.88,;54.88,-4.64,;54.87,-6.18,;53.53,-6.93,;52.21,-6.16,;52.21,-4.62,;53.55,-3.86,;50.88,-6.92,;50.87,-8.47,;49.53,-9.24,;49.53,-10.78,;48.2,-8.46,;46.87,-9.24,;45.53,-8.47,;45.53,-6.92,;44.21,-6.17,;44.2,-4.64,;45.53,-3.86,;46.86,-4.62,;46.86,-6.15,;48.2,-6.92,;49.53,-6.14,)| Show InChI InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503761 (CHEMBL4514232) Show SMILES [N-]=[N+]=Nc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11N3O2/c20-22-21-14-6-3-5-13(10-14)18-11-17(23)16-9-8-12-4-1-2-7-15(12)19(16)24-18/h1-11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503763 (CHEMBL4441141) Show SMILES S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,1.0,(18.72,-37.27,;17.37,-38.03,;17.36,-39.57,;16.03,-40.33,;14.71,-39.55,;14.7,-38.01,;16.05,-37.25,;13.37,-40.32,;13.37,-41.86,;12.02,-42.63,;12.02,-44.17,;10.69,-41.86,;9.36,-42.64,;8.02,-41.86,;8.03,-40.32,;6.7,-39.56,;6.69,-38.03,;8.02,-37.25,;9.35,-38.02,;9.36,-39.55,;10.69,-40.31,;12.03,-39.53,)| Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503762 (CHEMBL4436010) Show SMILES [N-]=[N+]=NC1CCCC(C1)c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-6-3-5-13(10-14)18-11-17(23)16-9-8-12-4-1-2-7-15(12)19(16)24-18/h1-2,4,7-9,11,13-14H,3,5-6,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503773 (CHEMBL4474660) Show SMILES [N-]=[N+]=Nc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-11H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503768 (CHEMBL4573324) Show SMILES SC1CCCC(C1)c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-3-6-14(22)10-13)21-19-15-7-2-1-4-12(15)8-9-16(17)19/h1-2,4,7-9,11,13-14,22H,3,5-6,10H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	134	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503764 (CHEMBL4464279) Show SMILES [N-]=[N+]=N[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(42.94,-24.76,;41.62,-23.99,;40.29,-23.21,;38.95,-23.97,;37.62,-23.19,;36.28,-23.95,;36.28,-25.49,;37.6,-26.26,;38.93,-25.51,;34.94,-26.25,;34.94,-27.8,;33.6,-28.57,;33.59,-30.11,;32.26,-27.79,;30.93,-28.57,;29.6,-27.8,;29.6,-26.25,;28.27,-25.5,;28.26,-23.97,;29.59,-23.19,;30.92,-23.95,;30.93,-25.48,;32.27,-26.25,;33.6,-25.47,)| Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503771 (CHEMBL4476231) Show SMILES S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,wD:1.0,(37.21,-3.23,;35.87,-3.99,;34.54,-3.21,;33.2,-3.97,;33.2,-5.51,;34.53,-6.29,;35.86,-5.53,;31.87,-6.27,;31.86,-7.82,;30.52,-8.59,;30.52,-10.13,;29.19,-7.82,;27.86,-8.6,;26.52,-7.82,;26.52,-6.28,;25.2,-5.52,;25.19,-3.99,;26.52,-3.21,;27.85,-3.98,;27.85,-5.51,;29.19,-6.27,;30.53,-5.49,)| Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	146	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503770 (CHEMBL4571646) Show SMILES [N-]=[N+]=NCC1CCC(CC1)c1cc(=O)c2ccc3ccccc3c2o1 |(67.02,-2.78,;65.69,-3.56,;64.35,-4.32,;63.02,-3.54,;61.68,-4.3,;61.67,-5.84,;60.34,-6.6,;59.01,-5.82,;59.01,-4.28,;60.35,-3.52,;57.68,-6.58,;57.68,-8.13,;56.33,-8.9,;56.33,-10.44,;55,-8.13,;53.67,-8.9,;52.33,-8.13,;52.34,-6.59,;51.01,-5.83,;51,-4.3,;52.33,-3.52,;53.66,-4.29,;53.66,-5.82,;55,-6.58,;56.34,-5.8,)| Show InChI InChI=1S/C20H19N3O2/c21-23-22-12-13-5-7-15(8-6-13)19-11-18(24)17-10-9-14-3-1-2-4-16(14)20(17)25-19/h1-4,9-11,13,15H,5-8,12H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	216	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503770 (CHEMBL4571646) Show SMILES [N-]=[N+]=NCC1CCC(CC1)c1cc(=O)c2ccc3ccccc3c2o1 |(67.02,-2.78,;65.69,-3.56,;64.35,-4.32,;63.02,-3.54,;61.68,-4.3,;61.67,-5.84,;60.34,-6.6,;59.01,-5.82,;59.01,-4.28,;60.35,-3.52,;57.68,-6.58,;57.68,-8.13,;56.33,-8.9,;56.33,-10.44,;55,-8.13,;53.67,-8.9,;52.33,-8.13,;52.34,-6.59,;51.01,-5.83,;51,-4.3,;52.33,-3.52,;53.66,-4.29,;53.66,-5.82,;55,-6.58,;56.34,-5.8,)| Show InChI InChI=1S/C20H19N3O2/c21-23-22-12-13-5-7-15(8-6-13)19-11-18(24)17-10-9-14-3-1-2-4-16(14)20(17)25-19/h1-4,9-11,13,15H,5-8,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	433	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503774 (CHEMBL4444783) Show SMILES [N-]=[N+]=N[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(42.41,-14.25,;41.09,-13.48,;39.76,-12.7,;38.42,-13.46,;38.4,-15,;37.07,-15.76,;35.75,-14.98,;35.75,-13.44,;37.09,-12.68,;34.41,-15.74,;34.41,-17.29,;33.07,-18.06,;33.06,-19.6,;31.74,-17.29,;30.4,-18.07,;29.07,-17.29,;29.07,-15.75,;27.74,-14.99,;27.73,-13.46,;29.06,-12.68,;30.39,-13.45,;30.4,-14.98,;31.74,-15.74,;33.07,-14.96,)| Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	525	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1B1 (Homo sapiens (Human))	BDBM50503765 (CHEMBL1223487) Show SMILES O=c1cc(oc2c3ccccc3ccc12)C1CCCCC1 Show InChI InChI=1S/C19H18O2/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/h4-6,9-12,14H,1-3,7-8H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503774 (CHEMBL4444783) Show SMILES [N-]=[N+]=N[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(42.41,-14.25,;41.09,-13.48,;39.76,-12.7,;38.42,-13.46,;38.4,-15,;37.07,-15.76,;35.75,-14.98,;35.75,-13.44,;37.09,-12.68,;34.41,-15.74,;34.41,-17.29,;33.07,-18.06,;33.06,-19.6,;31.74,-17.29,;30.4,-18.07,;29.07,-17.29,;29.07,-15.75,;27.74,-14.99,;27.73,-13.46,;29.06,-12.68,;30.39,-13.45,;30.4,-14.98,;31.74,-15.74,;33.07,-14.96,)| Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	667	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503771 (CHEMBL4476231) Show SMILES S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,wD:1.0,(37.21,-3.23,;35.87,-3.99,;34.54,-3.21,;33.2,-3.97,;33.2,-5.51,;34.53,-6.29,;35.86,-5.53,;31.87,-6.27,;31.86,-7.82,;30.52,-8.59,;30.52,-10.13,;29.19,-7.82,;27.86,-8.6,;26.52,-7.82,;26.52,-6.28,;25.2,-5.52,;25.19,-3.99,;26.52,-3.21,;27.85,-3.98,;27.85,-5.51,;29.19,-6.27,;30.53,-5.49,)| Show InChI InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	689	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM89011 (2-(4-hydroxyphenyl)-4-benzo[h][1]benzopyranone | 2...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H12O3/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/h1-11,20H	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	909	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503767 (CHEMBL4547387) Show SMILES CC(=O)S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,wD:4.3,(20.04,-15.07,;18.7,-15.83,;18.69,-17.37,;17.37,-15.05,;16.03,-15.81,;14.7,-15.03,;13.36,-15.79,;13.36,-17.33,;14.68,-18.11,;16.01,-17.35,;12.02,-18.1,;12.02,-19.64,;10.68,-20.41,;10.67,-21.95,;9.34,-19.64,;8.01,-20.42,;6.68,-19.64,;6.68,-18.1,;5.35,-17.34,;5.34,-15.81,;6.67,-15.03,;8,-15.8,;8.01,-17.33,;9.35,-18.09,;10.68,-17.32,)| Show InChI InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	991	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50503764 (CHEMBL4464279) Show SMILES [N-]=[N+]=N[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(42.94,-24.76,;41.62,-23.99,;40.29,-23.21,;38.95,-23.97,;37.62,-23.19,;36.28,-23.95,;36.28,-25.49,;37.6,-26.26,;38.93,-25.51,;34.94,-26.25,;34.94,-27.8,;33.6,-28.57,;33.59,-30.11,;32.26,-27.79,;30.93,-28.57,;29.6,-27.8,;29.6,-26.25,;28.27,-25.5,;28.26,-23.97,;29.59,-23.19,;30.92,-23.95,;30.93,-25.48,;32.27,-26.25,;33.6,-25.47,)| Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.04E+3	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50503764 (CHEMBL4464279) Show SMILES [N-]=[N+]=N[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(42.94,-24.76,;41.62,-23.99,;40.29,-23.21,;38.95,-23.97,;37.62,-23.19,;36.28,-23.95,;36.28,-25.49,;37.6,-26.26,;38.93,-25.51,;34.94,-26.25,;34.94,-27.8,;33.6,-28.57,;33.59,-30.11,;32.26,-27.79,;30.93,-28.57,;29.6,-27.8,;29.6,-26.25,;28.27,-25.5,;28.26,-23.97,;29.59,-23.19,;30.92,-23.95,;30.93,-25.48,;32.27,-26.25,;33.6,-25.47,)| Show InChI InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Showa Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay				Bioorg Med Chem 27: 285-304 (2019) Article DOI: 10.1016/j.bmc.2018.11.045 BindingDB Entry DOI: 10.7270/Q29C71NS
					More data for this Ligand-Target Pair