Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM21855'   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM21855 (2-benzyl-1'-(4-tert-butylcyclohexyl)-5-fluoro-2,3-...) Show SMILES CC(C)(C)C1CCC(CC1)N1CCC2(CC1)C(=O)N(Cc1ccccc1)Cc1cccc(F)c21 |(.21,-6.77,;-1.12,-6,;-2.46,-6.77,;-1.12,-7.54,;-1.12,-4.46,;-2.46,-3.69,;-2.46,-2.15,;-1.12,-1.38,;.21,-2.15,;.21,-3.69,;-1.12,.16,;-2.46,.93,;-2.46,2.47,;-1.12,3.24,;.21,2.47,;.21,.93,;.21,4.01,;1.54,3.24,;.21,5.55,;1.54,6.32,;1.54,7.86,;.21,8.63,;.21,10.17,;1.54,10.94,;2.88,10.17,;2.88,8.63,;-1.12,6.32,;-2.46,5.55,;-3.79,6.32,;-5.13,5.55,;-5.13,4.01,;-3.79,3.24,;-3.79,1.7,;-2.46,4.01,)| Show InChI InChI=1S/C30H39FN2O/c1-29(2,3)24-12-14-25(15-13-24)32-18-16-30(17-19-32)27-23(10-7-11-26(27)31)21-33(28(30)34)20-22-8-5-4-6-9-22/h4-11,24-25H,12-21H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Istituto Superiore di Sanita					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				J Med Chem 51: 1058-62 (2008) Article DOI: 10.1021/jm7009606 BindingDB Entry DOI: 10.7270/Q2HT2MMT
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