Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C19' and Ligand = 'BDBM50237769'   

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))	BDBM50237769 (CHEMBL4064672) Show SMILES COC(=O)C1=C(CN2CCOC[C@H]2C(O)=O)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,c:4,18| Show InChI InChI=1S/C21H20ClFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(23)8-13(12)22/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Roche Innovation Center Shanghai Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				J Med Chem 60: 3352-3371 (2017) Article DOI: 10.1021/acs.jmedchem.7b00083 BindingDB Entry DOI: 10.7270/Q2NS0X69
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