Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50047645   

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 2C19 (Homo sapiens (Human))	BDBM50180847 (CHEMBL3408523) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccc(Br)cc1 |t:1| Show InChI InChI=1S/C14H10BrF3N2O3S/c1-8-6-24-14(22-7-13(16,17)18,9-2-4-10(15)5-3-9)11-19-23-12(21)20(8)11/h2-6H,7H2,1H3	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	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM85509 (CAS_55142-85-3 | NSC_5472 | Ticlopidine) Show SMILES Clc1ccccc1CN1CCc2sccc2C1 Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents	DrugBank Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180846 (CHEMBL211204) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(Br)cc1 |t:5| Show InChI InChI=1S/C14H13BrN2O3S/c1-3-19-14(10-4-6-11(15)7-5-10)12-16-20-13(18)17(12)9(2)8-21-14/h4-8H,3H2,1-2H3	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	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180841 (CHEMBL3819606) Show SMILES CC1=CSC(OCC(F)(F)F)(c2noc(=O)n12)c1ccccc1 |t:1| Show InChI InChI=1S/C14H11F3N2O3S/c1-9-7-23-14(21-8-13(15,16)17,10-5-3-2-4-6-10)11-18-22-12(20)19(9)11/h2-7H,8H2,1H3	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	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180842 (CHEMBL3818643) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccc(OC)cc1 |t:5| Show InChI InChI=1S/C15H16N2O4S/c1-4-20-15(11-5-7-12(19-3)8-6-11)13-16-21-14(18)17(13)10(2)9-22-15/h5-9H,4H2,1-3H3	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	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180844 (CHEMBL3818560) Show SMILES CCOC1(Sc2ccccc2-n2c1noc2=O)c1ccc(OC)cc1 Show InChI InChI=1S/C18H16N2O4S/c1-3-23-18(12-8-10-13(22-2)11-9-12)16-19-24-17(21)20(16)14-6-4-5-7-15(14)25-18/h4-11H,3H2,1-2H3	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	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180840 (CHEMBL3819185) Show SMILES CCOC1(SC=C(C)n2c1noc2=O)c1ccccc1 |t:5| Show InChI InChI=1S/C14H14N2O3S/c1-3-18-14(11-7-5-4-6-8-11)12-15-19-13(17)16(12)10(2)9-20-14/h4-9H,3H2,1-2H3	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	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180843 (CHEMBL3819226) Show SMILES CCOC1(Sc2ccccc2-n2c1noc2=O)c1ccccc1 Show InChI InChI=1S/C17H14N2O3S/c1-2-21-17(12-8-4-3-5-9-12)15-18-22-16(20)19(15)13-10-6-7-11-14(13)23-17/h3-11H,2H2,1H3	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	6.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180849 (CHEMBL3408529) Show SMILES FC(F)(F)COC1(Sc2ccccc2-n2c1noc2=O)c1ccc(Br)cc1 Show InChI InChI=1S/C17H10BrF3N2O3S/c18-11-7-5-10(6-8-11)17(25-9-16(19,20)21)14-22-26-15(24)23(14)12-3-1-2-4-13(12)27-17/h1-8H,9H2	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	1.08E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180845 (CHEMBL3819349) Show SMILES COc1ccc(cc1)C1(OCC(F)(F)F)Sc2ccccc2-n2c1noc2=O Show InChI InChI=1S/C18H13F3N2O4S/c1-25-12-8-6-11(7-9-12)18(26-10-17(19,20)21)15-22-27-16(24)23(15)13-4-2-3-5-14(13)28-18/h2-9H,10H2,1H3	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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50180848 (CHEMBL3408526) Show SMILES CCOC1(Sc2ccccc2-n2c1noc2=O)c1ccc(Br)cc1 Show InChI InChI=1S/C17H13BrN2O3S/c1-2-22-17(11-7-9-12(18)10-8-11)15-19-23-16(21)20(15)13-5-3-4-6-14(13)24-17/h3-10H,2H2,1H3	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Perugia Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis				J Med Chem 59: 3340-52 (2016) Article DOI: 10.1021/acs.jmedchem.6b00030 BindingDB Entry DOI: 10.7270/Q29K4D50
					More data for this Ligand-Target Pair