Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2D6' and Ligand = 'BDBM254003'   

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))	BDBM254003 (US9481673, (S)-13) Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(OC)c2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.02,.44,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-.69,5.75,;-1.78,6.84,;-3.27,6.44,;-3.67,4.95,;-5.15,4.55,;-6.24,5.64,;-2.58,3.86,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C35H31N7O3/c1-21-15-17-42-30(18-21)40-33(25-14-16-37-31(20-25)45-5)34(42)26-9-12-29(39-35(44)22(2)36-3)38-27(26)10-6-23-7-11-28-24(19-23)8-13-32(43)41(28)4/h7-9,11-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer ingelheim International GmbH US Patent					Assay Description The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen...				US Patent US9481673 (2016) BindingDB Entry DOI: 10.7270/Q24M93G0
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