Compile Data Set for Download or QSAR

Found 526 hits of ic50 data for polymerid = 50002206,5374   

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 1A1 (Homo sapiens (Human))	BDBM50507600 (CHEMBL4467401) Show SMILES COc1ccc2c3oc(cc(=O)c3cc(OC)c2c1OC)-c1ccc(F)cc1 Show InChI InChI=1S/C22H17FO5/c1-25-17-9-8-14-20(22(17)27-3)19(26-2)10-15-16(24)11-18(28-21(14)15)12-4-6-13(23)7-5-12/h4-11H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 by EROD assay				Eur J Med Chem 163: 28-36 (2019) Article DOI: 10.1016/j.ejmech.2018.11.039 BindingDB Entry DOI: 10.7270/Q2930XFF
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50562217 (CHEMBL4759437) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2[nH]ncc2c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50562252 (CHEMBL4798651) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(Cl)cn1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50081717 (CHEMBL3422338) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H17ClO5/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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50562250 (CHEMBL4799247) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(F)n1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50519905 (CHEMBL4457289) Show SMILES COc1cc(cc(OC)c1OC)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C22H18O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-17(23)16-9-8-13-6-4-5-7-15(13)21(16)27-18/h4-12H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50562225 (CHEMBL4781932) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cscn1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50562224 (CHEMBL4746097) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccs1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 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 1A1 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Shenyang Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 (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 1A1 (Homo sapiens (Human))	BDBM50159655 (2-(3-Chloro-phenyl)-benzo[h]chromen-4-one | CHEMBL...) Show SMILES Clc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11ClO2/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11H	PDB 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	5.20	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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50562229 (CHEMBL4755282) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccn1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Rattus norvegicus)	BDBM50380109 (CHEMBL2013099) Show SMILES Nn1c(NN=C2C(=O)Nc3ccccc23)nnc(Cc2ccccc2)c1=O |w:4.3| Show InChI InChI=1S/C18H15N7O2/c19-25-17(27)14(10-11-6-2-1-3-7-11)21-23-18(25)24-22-15-12-8-4-5-9-13(12)20-16(15)26/h1-9H,10,19H2,(H,23,24)(H,20,22,26)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.42	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Rattus norvegicus)	BDBM50380110 (CHEMBL2013100) Show SMILES COc1ccc(Cc2nnc(NN=C3C(=O)Nc4ccccc34)n(N)c2=O)cc1 |w:12.11| Show InChI InChI=1S/C19H17N7O3/c1-29-12-8-6-11(7-9-12)10-15-18(28)26(20)19(24-22-15)25-23-16-13-4-2-3-5-14(13)21-17(16)27/h2-9H,10,20H2,1H3,(H,24,25)(H,21,23,27)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.53	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Rattus norvegicus)	BDBM50380107 (CHEMBL2013097) Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccc(Cl)cc1 |t:5,15| Show InChI InChI=1S/C22H21ClN6O3/c1-14(30)24-27-20(32)19(13-16-7-5-4-6-8-16)25-29-21(27)26-28(15(2)31)22(29,3)17-9-11-18(23)12-10-17/h4-12H,13H2,1-3H3,(H,24,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.69	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50562251 (CHEMBL4759410) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(Cl)n1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50081710 (CHEMBL3422258) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1F Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50081716 (CHEMBL3422337) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(Cl)c1 Show InChI InChI=1S/C22H17ClO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 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 1A1 (Rattus norvegicus)	BDBM50380108 (CHEMBL2013098) Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccc(C)cc1 |t:5,15| Show InChI InChI=1S/C23H24N6O3/c1-15-10-12-19(13-11-15)23(4)28(17(3)31)26-22-27(24-16(2)30)21(32)20(25-29(22)23)14-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.62	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70	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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50562232 (CHEMBL4791264) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cncc(C)c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50562227 (CHEMBL4781895) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccnc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Rattus norvegicus)	BDBM50380111 (CHEMBL2013101) Show SMILES CC(=O)N(N1C2=NN(C(C)=O)C3(N2N=C(Cc2ccccc2)C1=O)C(=O)N(C(C)=O)c1ccccc31)C(C)=O |t:5,14| Show InChI InChI=1S/C26H23N7O6/c1-15(34)29-22-13-9-8-12-20(22)26(24(29)39)32(18(4)37)28-25-31(30(16(2)35)17(3)36)23(38)21(27-33(25)26)14-19-10-6-5-7-11-19/h5-13H,14H2,1-4H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.74	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50562231 (CHEMBL4750829) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(Br)c1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Rattus norvegicus)	BDBM50380106 (CHEMBL2013096) Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccccc3)N(NC(C)=O)C2=O)cc1 |c:10,t:7| Show InChI InChI=1S/C23H24N6O4/c1-15(30)24-27-21(32)20(14-17-10-12-19(33-4)13-11-17)25-29-22(27)26-28(16(2)31)23(29,3)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.36	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50519918 (CHEMBL4471231) Show SMILES Clc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2s1 Show InChI InChI=1S/C19H11ClOS/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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	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 CYP1A1 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 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 1A1 (Homo sapiens (Human))	BDBM50519924 (CHEMBL4474545) Show SMILES Clc1ccc(cc1)-c1cc(=S)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/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	9.60	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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50519926 (CHEMBL4558857) Show SMILES CN(C)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C21H17NO2/c1-22(2)16-8-5-7-15(12-16)20-13-19(23)18-11-10-14-6-3-4-9-17(14)21(18)24-20/h3-13H,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	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 CYP1A1 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 1A1 (Rattus norvegicus)	BDBM50380103 (CHEMBL2013093) Show SMILES COc1ccc(cc1)C1N(N=C2N1N=C(Cc1ccccc1)C(=O)N2N(C(C)=O)C(C)=O)C(C)=O |c:11,t:15| Show InChI InChI=1S/C24H24N6O5/c1-15(31)27-22(19-10-12-20(35-4)13-11-19)28-24(26-27)30(29(16(2)32)17(3)33)23(34)21(25-28)14-18-8-6-5-7-9-18/h5-13,22H,14H2,1-4H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.71	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.80	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50562253 (CHEMBL4798694) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cc(Cl)ccn1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50562222 (CHEMBL4747913) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cc2ccccc2o1 Show InChI	PDB 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
TBA					Assay Description Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 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
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	10	n/a	n/a	n/a	n/a	n/a	n/a
De Montfort University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay				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				3D Structure (crystal)
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	10	n/a	n/a	n/a	n/a	n/a	n/a
CSIR-Indian Institute of Integrative Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A1 expressed in yeast microsomal membranes by fluorescence assay				Bioorg Med Chem Lett 27: 5400-5403 (2017) Article DOI: 10.1016/j.bmcl.2017.11.013 BindingDB Entry DOI: 10.7270/Q2GF0X2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	10	n/a	n/a	n/a	n/a	n/a	n/a
Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK. Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay				Bioorg Med Chem Lett 27: 3683-3687 (2017) Article DOI: 10.1016/j.bmcl.2017.07.010 BindingDB Entry DOI: 10.7270/Q2B56N85
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	10	n/a	n/a	n/a	n/a	n/a	n/a
De Montfort University Curated by ChEMBL					Assay Description Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...				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 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	10	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...				Eur J Med Chem 130: 320-327 (2017) Article DOI: 10.1016/j.ejmech.2017.02.032 BindingDB Entry DOI: 10.7270/Q2JQ139G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (Rattus norvegicus)	BDBM50380104 (CHEMBL2013094) Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccc(C)cc3)N(N(C(C)=O)C(C)=O)C2=O)cc1 |c:10,t:7| Show InChI InChI=1S/C26H28N6O5/c1-16-7-11-21(12-8-16)26(5)31(19(4)35)28-25-30(29(17(2)33)18(3)34)24(36)23(27-32(25)26)15-20-9-13-22(37-6)14-10-20/h7-14H,15H2,1-6H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.4	n/a	n/a	n/a	n/a	n/a	n/a
King Abdulaziz University Curated by ChEMBL					Assay Description Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis				Bioorg Med Chem 20: 2624-37 (2012) Article DOI: 10.1016/j.bmc.2012.02.041 BindingDB Entry DOI: 10.7270/Q2ZG6T7G
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50507598 (CHEMBL4539787) Show SMILES COc1cc2c([nH]c(cc2=O)-c2ccc(F)cc2)c2c(OC)cccc12 Show InChI InChI=1S/C21H16FNO3/c1-25-18-5-3-4-14-19(26-2)10-15-17(24)11-16(23-21(15)20(14)18)12-6-8-13(22)9-7-12/h3-11H,1-2H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 using 7-Ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay				Eur J Med Chem 163: 28-36 (2019) Article DOI: 10.1016/j.ejmech.2018.11.039 BindingDB Entry DOI: 10.7270/Q2930XFF
					More data for this Ligand-Target Pair
Cytochrome P450 1A1 (Homo sapiens (Human))	BDBM50609928 (CHEMBL5279681) Show SMILES N(c1nc(cs1)-c1nccs1)c1ccc(cc1)-n1ccnc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	11	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 1A1 (Homo sapiens (Human))	BDBM50235215 (CHEMBL4062213) Show SMILES Fc1ccc(cc1F)-c1cc(=O)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H10F2O2/c20-15-8-6-12(9-16(15)21)18-10-17(22)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10H	PDB 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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50519913 (CHEMBL4465703) Show SMILES Fc1ccc(cc1)-c1cc(=S)c2ccc3ccccc3c2o1 Show InChI InChI=1S/C19H11FOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/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	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 CYP1A1 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 1A1 (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 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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50081875 (CHEMBL3422350) Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(F)cc2)c(O)c1=O Show InChI InChI=1S/C22H17FO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3	PDB 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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50081711 (CHEMBL3421639) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1 Show InChI InChI=1S/C22H17FO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3	PDB 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 CYP1A1 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 1A1 (Homo sapiens (Human))	BDBM50081741 (CHEMBL3422346) Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1O Show InChI InChI=1S/C22H18O6/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11,23H,1-3H3	PDB 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 CYP1A1 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 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	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 CYP1A1 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 1A1 (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 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 CYP1A1 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

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