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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 = 'BDBM50224870'   
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))
BDBM50224870
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1cccc(Br)c1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C27H33BrN2O/c1-18-25-16-21-8-9-22(26(31)29-12-10-19-4-3-5-23(28)14-19)15-24(21)27(18,2)11-13-30(25)17-20-6-7-20/h3-5,8-9,14-15,18,20,25H,6-7,10-13,16-17H2,1-2H3,(H,29,31)/t18-,25?,27-/m0/s1
PDB

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UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0630n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50224870
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1cccc(Br)c1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C27H33BrN2O/c1-18-25-16-21-8-9-22(26(31)29-12-10-19-4-3-5-23(28)14-19)15-24(21)27(18,2)11-13-30(25)17-20-6-7-20/h3-5,8-9,14-15,18,20,25H,6-7,10-13,16-17H2,1-2H3,(H,29,31)/t18-,25?,27-/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 4.60n/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair