Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for entry = 50045941   

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 2D6 (Homo sapiens (Human))	BDBM50028091 ((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...) Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Diakonhjemmet Hospital Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin) assessed as sparteine oxidation				Drug Metab Dispos 40: 1778-84 (2012) Article DOI: 10.1124/dmd.112.045237 BindingDB Entry DOI: 10.7270/Q26D5VRQ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50028091 ((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...) Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Diakonhjemmet Hospital Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin) assessed as desipramine oxidation				Drug Metab Dispos 40: 1778-84 (2012) Article DOI: 10.1124/dmd.112.045237 BindingDB Entry DOI: 10.7270/Q26D5VRQ
					More data for this Ligand-Target Pair