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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 = 'BDBM50108961'   
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))		BDBM50108961
PNG
(CHEMBL3597152)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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)CCCNC(=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/C95H156N20O32/c1-46(2)35-59(79(100)130)108-89(140)65(45-144-92-77(129)75(127)78(67(44-117)146-92)147-93-76(128)74(126)73(125)66(43-116)145-93)112-84(135)57(24-17-19-33-97)107-86(137)61(37-48(5)6)109-80(131)50(9)103-83(134)56(23-16-18-32-96)106-85(136)58(30-31-71(123)124)113-94(143)95(11,12)115-90(141)62(38-49(7)8)111-88(139)64(41-68(99)120)104-69(121)25-20-34-101-82(133)60(36-47(3)4)110-87(138)63(40-52-21-14-13-15-22-52)105-70(122)42-102-91(142)72(51(10)118)114-81(132)55(98)39-53-26-28-54(119)29-27-53/h13-15,21-22,26-29,46-51,55-67,72-78,92-93,116-119,125-129H,16-20,23-25,30-45,96-98H2,1-12H3,(H2,99,120)(H2,100,130)(H,101,133)(H,102,142)(H,103,134)(H,104,121)(H,105,122)(H,106,136)(H,107,137)(H,108,140)(H,109,131)(H,110,138)(H,111,139)(H,112,135)(H,113,143)(H,114,132)(H,115,141)(H,123,124)/t50-,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,72-,73+,74-,75+,76+,77+,78+,92+,93-/m0/s1
PDB

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KEGG

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DrugBank
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KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 52n/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