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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 = 'BDBM50494299'   
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))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
9n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor transfected in CHO cells after 60 mins


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50494299
PNG
(CHEMBL3086306)
Show SMILES [H][C@]12Cc3ccc(OC)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC(C)=O)sc1C[C@@]23[H] |r,THB:15:14:30:10.3.2|
Show InChI InChI=1S/C24H29N3O2S/c1-14(28)25-23-26-20-12-24-7-8-27(13-15-3-4-15)21(19(24)11-22(20)30-23)9-16-5-6-17(29-2)10-18(16)24/h5-6,10,15,19,21H,3-4,7-9,11-13H2,1-2H3,(H,25,26,28)/t19-,21+,24+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 140n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintilla...


J Med Chem 56: 8872-8 (2013)


Article DOI: 10.1021/jm401290y
BindingDB Entry DOI: 10.7270/Q2KH0R96
More data for this
Ligand-Target Pair