Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM50329317'   

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))	BDBM50329317 ((S)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...) Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@@H](C1)Nc1ncccc1C#N)C(C3)C2 |r,wU:9.10,wD:16.19,3.2,TLB:6:5:29:8.7.9,6:7:4.5.28:29,THB:9:7:4:28.27.29,9:27:4:8.6.7,10:9:4.5.28:29,(2.39,-49.17,;3.73,-48.39,;3.74,-46.85,;5.07,-49.17,;3.88,-50.45,;5.38,-50.03,;6.78,-50.59,;7.8,-49.31,;6.4,-49.66,;7.81,-47.79,;9.15,-47.03,;10.47,-47.81,;10.46,-49.35,;11.82,-47.05,;11.84,-45.51,;13.31,-45.06,;14.2,-46.32,;13.27,-47.55,;15.74,-46.34,;16.53,-45.02,;15.78,-43.69,;16.56,-42.36,;18.11,-42.39,;18.86,-43.73,;18.07,-45.05,;18.82,-46.4,;19.56,-47.74,;6.41,-47.21,;5.37,-48.44,;5.06,-47.69,)| Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL 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
Vitae Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 20: 6725-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.142 BindingDB Entry DOI: 10.7270/Q2X92BJ5
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