Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50007256   

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 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))	BDBM50060417 (5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-car...) Show SMILES Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1 Show InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)	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	50	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 2D6 (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	110	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 2D6 at 10 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 2D6 (Homo sapiens (Human))	BDBM50060417 (5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-car...) Show SMILES Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1 Show InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+4	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 2D6 at 10 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 3A4 (Homo sapiens (Human))	BDBM50060417 (5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-car...) Show SMILES Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1 Show InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)	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	>1.00E+5	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 3A at 1 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 3A4 (Homo sapiens (Human))	BDBM85097 (CAS_181632-25-7 | CHEMBL14563 | SB 242084) Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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 3A at 1 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 3A4 (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	>1.00E+5	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 3A at 100 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 2C9 (Homo sapiens (Human))	BDBM50060417 (5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-car...) Show SMILES Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1 Show InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)	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	>1.00E+5	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 2C9 at 100 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))	BDBM85097 (CAS_181632-25-7 | CHEMBL14563 | SB 242084) Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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 2C9 (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	>1.00E+5	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 2C9 at 100 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 2D6 (Homo sapiens (Human))	BDBM85097 (CAS_181632-25-7 | CHEMBL14563 | SB 242084) Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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 2D6 at 10 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 2C9 (Homo sapiens (Human))	BDBM85097 (CAS_181632-25-7 | CHEMBL14563 | SB 242084) Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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 2C9 at 100 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
Aromatase (Homo sapiens (Human))	BDBM50060417 (5-Methyl-3,5-dihydro-2H-pyrrolo[2,3-f]indole-1-car...) Show SMILES Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1 Show InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)	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	>1.00E+5	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 19A1 at 100 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
Aromatase (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	>1.00E+5	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 19A1 at 100 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
Aromatase (Homo sapiens (Human))	BDBM85097 (CAS_181632-25-7 | CHEMBL14563 | SB 242084) Show SMILES Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl Show InChI InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	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 19A1 at 100 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