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BDBM50300276 (1'R, 2'S, 3'R, 4'R, 5'R)-4'-[6-(3-Chlorobenzylamino)-2-(6-(beta-aminoethylaminocarbonyl)-1-hexynyl)-9-yl]-2',3'-dihydroxybicyclo[3.1.0]hexane-1'-carboxylic acid N-methylamide::CHEMBL583749

SMILES: CNC(=O)[C@]12C[C@H]1[C@H]([C@@H](O)[C@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)NCCN

InChI Key: InChIKey=DLVLFJPARDPVFK-FCUMZKRMSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50300276   
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50300276
PNG
((1'R, 2'S, 3'R, 4'R, 5'R)-4'-[6-(3-Chlorobenzylami...)
Show SMILES CNC(=O)[C@]12C[C@H]1[C@H]([C@@H](O)[C@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCCC(=O)NCCN
Show InChI InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23+,24+,25+,29+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.63E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting


J Med Chem 52: 7580-92 (2009)


Article DOI: 10.1021/jm900426g
BindingDB Entry DOI: 10.7270/Q2ZC82WM
More data for this
Ligand-Target Pair