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BDBM50309788 (1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-2-(1,6-heptadiynyl)-9H-purin-9-yl]-2',3'-dihydroxybicyclo[3.1.0]-hexane-1'-carboxylic acid N-methylamide::CHEMBL597730

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

InChI Key: InChIKey=PLOWTFYCKMBDSF-OZVGFCCUNA-N

Data: 2 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50309788   
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))
BDBM50309788
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC#C
Show InChI InChI=1/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
23.6n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50309788
PNG
((1'S,2'R,3'S,4'R,5'S)-4'-[6-(3-Chlorobenzylamino)-...)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC#C
Show InChI InChI=1/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.33E+3n/an/an/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting


Bioorg Med Chem 18: 508-17 (2010)


Article DOI: 10.1016/j.bmc.2009.12.018
BindingDB Entry DOI: 10.7270/Q27M0826
More data for this
Ligand-Target Pair