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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 = 'BDBM50458140'   
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))
BDBM50458140
PNG
(CHEMBL4210181)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@](C)(CC[N+]1(C)CC1CC1)[C@H]2C |r,TLB:15:14:20:3.9.2,THB:8:9:20:12.13.14,16:14:20:3.9.2|
Show InChI InChI=1S/C19H27NO/c1-13-18-10-15-6-7-16(21)11-17(15)19(13,2)8-9-20(18,3)12-14-4-5-14/h6-7,11,13-14,18H,4-5,8-10,12H2,1-3H3/p+1/t13-,18+,19-,20?/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
4.30n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human KOR expressed in HEK293 cell membranes after 1 hr by scintillation counting method


Eur J Med Chem 148: 410-422 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.046
BindingDB Entry DOI: 10.7270/Q2QR50SX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50458140
PNG
(CHEMBL4210181)
Show SMILES [H][C@]12Cc3ccc(O)cc3[C@@](C)(CC[N+]1(C)CC1CC1)[C@H]2C |r,TLB:15:14:20:3.9.2,THB:8:9:20:12.13.14,16:14:20:3.9.2|
Show InChI InChI=1S/C19H27NO/c1-13-18-10-15-6-7-16(21)11-17(15)19(13,2)8-9-20(18,3)12-14-4-5-14/h6-7,11,13-14,18H,4-5,8-10,12H2,1-3H3/p+1/t13-,18+,19-,20?/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 77n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 30 mins by scintillation cou...


Eur J Med Chem 148: 410-422 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.046
BindingDB Entry DOI: 10.7270/Q2QR50SX
More data for this
Ligand-Target Pair