Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50108958'   

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))	BDBM50108958 (CHEMBL3597072) 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](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=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/C84H135N19O25/c1-43(2)34-55(69(89)113)95-78(122)59(42-127-82-68(112)67(111)66(110)62(41-104)128-82)99-74(118)53(23-16-18-32-86)94-76(120)56(35-44(3)4)96-71(115)47(8)92-73(117)52(22-15-17-31-85)93-75(119)54(29-30-65(108)109)100-83(126)84(9,10)101-79(123)57(36-45(5)6)97-77(121)58(39-63(88)106)98-80(124)60-24-19-33-103(60)81(125)61(38-48-20-13-12-14-21-48)102(11)64(107)40-90-70(114)46(7)91-72(116)51(87)37-49-25-27-50(105)28-26-49/h12-14,20-21,25-28,43-47,51-62,66-68,82,104-105,110-112H,15-19,22-24,29-42,85-87H2,1-11H3,(H2,88,106)(H2,89,113)(H,90,114)(H,91,116)(H,92,117)(H,93,119)(H,94,120)(H,95,122)(H,96,115)(H,97,121)(H,98,124)(H,99,118)(H,100,126)(H,101,123)(H,108,109)/t46-,47+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,66-,67+,68-,82-/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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