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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 = 'BDBM50027245'   
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))
BDBM50027245
PNG
(CHEMBL2113294)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]51CC[C@]2(OC)[C@@H](CNC(=O)\C=C\c2ccccc2)C1)ccc3OC |THB:10:9:5.4.6:14|
Show InChI InChI=1S/C31H36N2O4/c1-33-16-15-30-26-21-10-11-23(35-2)27(26)37-28(30)31(36-3)14-13-29(30,24(33)17-21)18-22(31)19-32-25(34)12-9-20-7-5-4-6-8-20/h4-12,22,24,28H,13-19H2,1-3H3,(H,32,34)/b12-9+/t22-,24-,28-,29-,30+,31+/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
24n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human cloned kappa opioid receptor


J Med Chem 50: 5176-82 (2007)


Article DOI: 10.1021/jm070255o
BindingDB Entry DOI: 10.7270/Q2RR202P
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027245
PNG
(CHEMBL2113294)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]51CC[C@]2(OC)[C@@H](CNC(=O)\C=C\c2ccccc2)C1)ccc3OC |THB:10:9:5.4.6:14|
Show InChI InChI=1S/C31H36N2O4/c1-33-16-15-30-26-21-10-11-23(35-2)27(26)37-28(30)31(36-3)14-13-29(30,24(33)17-21)18-22(31)19-32-25(34)12-9-20-7-5-4-6-8-20/h4-12,22,24,28H,13-19H2,1-3H3,(H,32,34)/b12-9+/t22-,24-,28-,29-,30+,31+/m1/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 131n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 50: 5176-82 (2007)


Article DOI: 10.1021/jm070255o
BindingDB Entry DOI: 10.7270/Q2RR202P
More data for this
Ligand-Target Pair