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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 = 'BDBM50108965'   
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))		BDBM50108965
PNG
(CHEMBL3597087)
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](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/C90H146N20O27/c1-45(2)35-58(74(95)121)101-83(130)64(44-136-88-73(120)72(119)71(118)66(43-111)137-88)106-78(125)56(24-17-19-33-92)100-80(127)59(36-46(3)4)102-75(122)49(9)97-77(124)55(23-16-18-32-91)99-79(126)57(30-31-69(116)117)107-89(135)90(11,12)109-84(131)60(37-47(5)6)103-82(129)62(41-67(94)114)104-85(132)65-25-20-34-110(65)87(134)63(38-48(7)8)105-81(128)61(40-51-21-14-13-15-22-51)98-68(115)42-96-86(133)70(50(10)112)108-76(123)54(93)39-52-26-28-53(113)29-27-52/h13-15,21-22,26-29,45-50,54-66,70-73,88,111-113,118-120H,16-20,23-25,30-44,91-93H2,1-12H3,(H2,94,114)(H2,95,121)(H,96,133)(H,97,124)(H,98,115)(H,99,126)(H,100,127)(H,101,130)(H,102,122)(H,103,129)(H,104,132)(H,105,128)(H,106,125)(H,107,135)(H,108,123)(H,109,131)(H,116,117)/t49-,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,70-,71+,72-,73+,88+/m0/s1
PDB

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Similars
Article
PubMed
 78n/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