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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 = 'BDBM50494297'   
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))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/m0./s1
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PC cid
PC sid
UniChem
Article
PubMed
0.0840n/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))
BDBM50494297
PNG
(CHEMBL3086308)
Show SMILES Br.[H][C@]12Cc3ccc(O)cc3[C@@]3(CCN1CC1CC1)Cc1nc(NC)sc1C[C@@]23[H] |r,THB:15:14:28:10.4.3|
Show InChI InChI=1S/C22H27N3OS.BrH/c1-23-21-24-18-11-22-6-7-25(12-13-2-3-13)19(17(22)10-20(18)27-21)8-14-4-5-15(26)9-16(14)22;/h4-5,9,13,17,19,26H,2-3,6-8,10-12H2,1H3,(H,23,24);1H/t17-,19+,22+;/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 1.30n/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