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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50386683'   
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))
BDBM50386683
PNG
(CHEMBL2048762)
Show SMILES COc1ccc(CNc2ccc3C[C@@H]4[C@@H]5CCCC[C@]5(CCN4CC4CCC4)c3c2)cc1 |r|
Show InChI InChI=1S/C29H38N2O/c1-32-25-12-8-21(9-13-25)19-30-24-11-10-23-17-28-26-7-2-3-14-29(26,27(23)18-24)15-16-31(28)20-22-5-4-6-22/h8-13,18,22,26,28,30H,2-7,14-17,19-20H2,1H3/t26-,28+,29+/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
4.5n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 55: 3878-90 (2012)


Article DOI: 10.1021/jm3001086
BindingDB Entry DOI: 10.7270/Q28053P6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50386683
PNG
(CHEMBL2048762)
Show SMILES COc1ccc(CNc2ccc3C[C@@H]4[C@@H]5CCCC[C@]5(CCN4CC4CCC4)c3c2)cc1 |r|
Show InChI InChI=1S/C29H38N2O/c1-32-25-12-8-21(9-13-25)19-30-24-11-10-23-17-28-26-7-2-3-14-29(26,27(23)18-24)15-16-31(28)20-22-5-4-6-22/h8-13,18,22,26,28,30H,2-7,14-17,19-20H2,1H3/t26-,28+,29+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 50n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [33S]GTPgammaS binding after 60 mins by scintillati...


J Med Chem 55: 3878-90 (2012)


Article DOI: 10.1021/jm3001086
BindingDB Entry DOI: 10.7270/Q28053P6
More data for this
Ligand-Target Pair