Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50108970'   

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))	BDBM50108970 (CHEMBL3597082) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C78H121N21O27/c1-35(2)21-44(64(84)112)91-73(121)51(34-125-76-63(111)62(110)61(109)53(33-100)126-76)96-71(119)49(28-56(82)104)95-69(117)45(22-36(3)4)92-66(114)39(8)89-68(116)48(27-55(81)103)94-72(120)50(29-57(83)105)97-77(124)78(9,10)98-74(122)46(23-37(5)6)93-70(118)47(26-54(80)102)90-59(107)31-85-58(106)30-86-75(123)52(25-40-15-13-12-14-16-40)99(11)60(108)32-87-65(113)38(7)88-67(115)43(79)24-41-17-19-42(101)20-18-41/h12-20,35-39,43-53,61-63,76,100-101,109-111H,21-34,79H2,1-11H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,112)(H,85,106)(H,86,123)(H,87,113)(H,88,115)(H,89,116)(H,90,107)(H,91,121)(H,92,114)(H,93,118)(H,94,120)(H,95,117)(H,96,119)(H,97,124)(H,98,122)/t38-,39+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,61-,62+,63-,76-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis				J Med Chem 58: 5728-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b00014 BindingDB Entry DOI: 10.7270/Q2KH0Q33
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