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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 = 'BDBM50456162'   
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))		BDBM50456162
PNG
(CHEMBL4217398)
Show SMILES CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(CC2)c2ccc(cc2)-c2cc(cc3cc(ccc23)-c2ccc(cc2)C(F)(F)F)C(O)=O)nn1
Show InChI InChI=1S/C46H54F3N5O4/c1-45(2,3)58-44(57)50-23-7-4-5-8-25-54-31-40(51-52-54)10-6-9-24-53-26-21-34(22-27-53)32-11-13-35(14-12-32)42-30-38(43(55)56)29-37-28-36(17-20-41(37)42)33-15-18-39(19-16-33)46(47,48)49/h11-20,28-31,34H,4-10,21-27H2,1-3H3,(H,50,57)(H,55,56)
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PC cid
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Article
PubMed
 4.06E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human KOR expressed in HEK293 cell membranes after 90 mins by scintillation counting method

J Med Chem 61: 4860-4882 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00168
BindingDB Entry DOI: 10.7270/Q2X069NH
More data for this
Ligand-Target Pair