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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 = 'BDBM50027237'   
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))
BDBM50027237
PNG
(CHEMBL2113302)
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\c2ccc(OC)cc2)C1)ccc3OC |THB:10:9:5.4.6:14|
Show InChI InChI=1S/C32H38N2O5/c1-34-16-15-31-27-21-8-11-24(37-3)28(27)39-29(31)32(38-4)14-13-30(31,25(34)17-21)18-22(32)19-33-26(35)12-7-20-5-9-23(36-2)10-6-20/h5-12,22,25,29H,13-19H2,1-4H3,(H,33,35)/b12-7+/t22-,25-,29-,30-,31+,32+/m1/s1
PDB

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PC cid
PC sid
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Similars

Article
PubMed
109n/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))
BDBM50027237
PNG
(CHEMBL2113302)
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\c2ccc(OC)cc2)C1)ccc3OC |THB:10:9:5.4.6:14|
Show InChI InChI=1S/C32H38N2O5/c1-34-16-15-31-27-21-8-11-24(37-3)28(27)39-29(31)32(38-4)14-13-30(31,25(34)17-21)18-22(32)19-33-26(35)12-7-20-5-9-23(36-2)10-6-20/h5-12,22,25,29H,13-19H2,1-4H3,(H,33,35)/b12-7+/t22-,25-,29-,30-,31+,32+/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 680n/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