new BindingDB logo
myBDB logout

BDBM50321024 (1R,2S,4R,5S)-dimethyl 3,7-dimethyl-9-oxo-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate::CHEMBL1163522

SMILES: COC(=O)[C@@]12CN(C)C[C@]([C@H](N(C)[C@H]1c1ccccn1)c1ccccn1)(C(=O)OC)C2=O

InChI Key: InChIKey=NXOACBKUEYYEQP-SGNKAXLRSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50321024   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50321024
PNG
((1R,2S,4R,5S)-dimethyl 3,7-dimethyl-9-oxo-2,4-di(p...)
Show SMILES COC(=O)[C@@]12CN(C)C[C@]([C@H](N(C)[C@H]1c1ccccn1)c1ccccn1)(C(=O)OC)C2=O |r,THB:31:30:10.11.13:8.5.6|
Show InChI InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3/t17-,18+,22-,23+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
15n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor


Bioorg Med Chem 18: 4446-52 (2010)


Article DOI: 10.1016/j.bmc.2010.04.069
BindingDB Entry DOI: 10.7270/Q23X87MV
More data for this
Ligand-Target Pair