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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 = 'BDBM50157794'   
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))
BDBM50157794
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-17-met...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c2CCCCc2n(CCc2ccccc2)c41)ccc5O |r,TLB:32:9:12:3.2.1,7:8:12:3.2.1|
Show InChI InChI=1S/C31H34N2O3/c1-32-16-14-30-26-20-11-12-24(34)28(26)36-29(30)27-22(18-31(30,35)25(32)17-20)21-9-5-6-10-23(21)33(27)15-13-19-7-3-2-4-8-19/h2-4,7-8,11-12,25,29,34-35H,5-6,9-10,13-18H2,1H3/t25?,29-,30-,31+/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
163n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50157794
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-17-met...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c2CCCCc2n(CCc2ccccc2)c41)ccc5O |r,TLB:32:9:12:3.2.1,7:8:12:3.2.1|
Show InChI InChI=1S/C31H34N2O3/c1-32-16-14-30-26-20-11-12-24(34)28(26)36-29(30)27-22(18-31(30,35)25(32)17-20)21-9-5-6-10-23(21)33(27)15-13-19-7-3-2-4-8-19/h2-4,7-8,11-12,25,29,34-35H,5-6,9-10,13-18H2,1H3/t25?,29-,30-,31+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 131n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair