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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50108967'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50108967
PNG
(CHEMBL3597085)
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)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C87H142N20O27/c1-43(2)32-56(72(92)119)100-82(129)62(42-133-85-71(118)70(117)69(116)63(41-108)134-85)104-77(124)54(23-17-19-31-89)99-79(126)58(34-45(5)6)101-73(120)47(9)95-76(123)53(22-16-18-30-88)98-78(125)55(28-29-67(114)115)105-86(132)87(11,12)107-83(130)59(35-46(7)8)103-81(128)61(38-64(91)111)97-65(112)39-93-75(122)57(33-44(3)4)102-80(127)60(37-49-20-14-13-15-21-49)96-66(113)40-94-84(131)68(48(10)109)106-74(121)52(90)36-50-24-26-51(110)27-25-50/h13-15,20-21,24-27,43-48,52-63,68-71,85,108-110,116-118H,16-19,22-23,28-42,88-90H2,1-12H3,(H2,91,111)(H2,92,119)(H,93,122)(H,94,131)(H,95,123)(H,96,113)(H,97,112)(H,98,125)(H,99,126)(H,100,129)(H,101,120)(H,102,127)(H,103,128)(H,104,124)(H,105,132)(H,106,121)(H,107,130)(H,114,115)/t47-,48+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,68-,69+,70-,71+,85+/m0/s1
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Similars
Article
PubMed
 14n/an/an/an/an/an/an/an/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