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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 = 'BDBM50386690'   
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))
BDBM50386690
PNG
(CHEMBL2048781)
Show SMILES Oc1cccc(CNc2ccc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)c2)c1 |r|
Show InChI InChI=1S/C27H34N2O/c30-23-5-3-4-20(14-23)17-28-22-9-10-24-21(15-22)16-26-25-6-1-2-11-27(24,25)12-13-29(26)18-19-7-8-19/h3-5,9-10,14-15,19,25-26,28,30H,1-2,6-8,11-13,16-18H2/t25-,26+,27-/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
0.990n/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))
BDBM50386690
PNG
(CHEMBL2048781)
Show SMILES Oc1cccc(CNc2ccc3c(C[C@@H]4[C@@H]5CCCC[C@]35CCN4CC3CC3)c2)c1 |r|
Show InChI InChI=1S/C27H34N2O/c30-23-5-3-4-20(14-23)17-28-22-9-10-24-21(15-22)16-26-25-6-1-2-11-27(24,25)12-13-29(26)18-19-7-8-19/h3-5,9-10,14-15,19,25-26,28,30H,1-2,6-8,11-13,16-18H2/t25-,26+,27-/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 27n/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