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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 = 'BDBM50108956'   
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))		BDBM50108956
PNG
(CHEMBL3597074)
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)CCNC(=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/C87H140N20O26/c1-45(2)36-57(72(92)118)99-81(127)61(44-132-85-71(117)70(116)69(115)64(43-108)133-85)103-77(123)55(23-16-18-33-89)98-79(125)58(37-46(3)4)100-74(120)49(8)96-76(122)54(22-15-17-32-88)97-78(124)56(29-30-68(113)114)104-86(131)87(9,10)105-82(128)59(38-47(5)6)101-80(126)60(41-65(91)110)102-84(130)62-24-19-35-107(62)66(111)31-34-93-83(129)63(40-50-20-13-12-14-21-50)106(11)67(112)42-94-73(119)48(7)95-75(121)53(90)39-51-25-27-52(109)28-26-51/h12-14,20-21,25-28,45-49,53-64,69-71,85,108-109,115-117H,15-19,22-24,29-44,88-90H2,1-11H3,(H2,91,110)(H2,92,118)(H,93,129)(H,94,119)(H,95,121)(H,96,122)(H,97,124)(H,98,125)(H,99,127)(H,100,120)(H,101,126)(H,102,130)(H,103,123)(H,104,131)(H,105,128)(H,113,114)/t48-,49+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,69-,70+,71-,85-/m1/s1
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Similars
Article
PubMed
 100n/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