Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50032164   

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 2C9 (Homo sapiens (Human))	BDBM50200841 (CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...) Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r| Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
Green Cross Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C9 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 2C9 (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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Green Cross Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C9 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 2C9 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Green Cross Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C9 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 2C9 (Homo sapiens (Human))	BDBM50325211 (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)-c1ccccc1Cl Show InChI InChI=1S/C24H21BrClN7S/c1-24(2,3)23-30-29-22(34-23)20-17(12-32-14-27-13-28-32)21(15-8-10-16(25)11-9-15)33(31-20)19-7-5-4-6-18(19)26/h4-11,13-14H,12H2,1-3H3	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	>20	n/a	n/a	n/a	n/a	n/a	n/a
Green Cross Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C9 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 2C9 (Homo sapiens (Human))	BDBM50325212 (2-(4-((1H-1,2,4-Triazol-1-yl)methyl)-5-(4-chloroph...) Show SMILES FC(F)(F)C1(CCC1)c1nnc(s1)-c1nn(c(c1Cn1cncn1)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C25H17Cl3F3N7S/c26-15-4-2-14(3-5-15)21-17(11-37-13-32-12-33-37)20(36-38(21)19-7-6-16(27)10-18(19)28)22-34-35-23(39-22)24(8-1-9-24)25(29,30)31/h2-7,10,12-13H,1,8-9,11H2	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	>20	n/a	n/a	n/a	n/a	n/a	n/a
Green Cross Corporation Curated by ChEMBL					Assay Description Inhibition of CYP2C9 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