Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50108973'   

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))	BDBM50108973 (CHEMBL3597078) 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](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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/C82H133N21O25/c1-41(2)29-52(68(88)114)96-77(123)57(40-127-80-67(113)66(112)65(111)59(39-104)128-80)100-72(118)50(21-15-17-27-83)95-75(121)53(30-42(3)4)97-70(116)45(8)93-74(120)56(35-61(87)107)99-73(119)51(22-16-18-28-84)101-81(126)82(9,10)102-78(124)54(31-43(5)6)98-76(122)55(34-60(86)106)94-63(109)37-89-62(108)36-90-79(125)58(33-46-19-13-12-14-20-46)103(11)64(110)38-91-69(115)44(7)92-71(117)49(85)32-47-23-25-48(105)26-24-47/h12-14,19-20,23-26,41-45,49-59,65-67,80,104-105,111-113H,15-18,21-22,27-40,83-85H2,1-11H3,(H2,86,106)(H2,87,107)(H2,88,114)(H,89,108)(H,90,125)(H,91,115)(H,92,117)(H,93,120)(H,94,109)(H,95,121)(H,96,123)(H,97,116)(H,98,122)(H,99,119)(H,100,118)(H,101,126)(H,102,124)/t44-,45+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,65-,66+,67-,80-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	11	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
					More data for this Ligand-Target Pair