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BDBM50300286 (1'S, 2'R, 3'S, 4'S, 5'S)-4'-[6-(3-Chlorobenzylamino)-2-(6-methoxycarbonyl)-1-hexynyl)-9-yl]-2',3'-dihydroxybicyclo[3.1.0]hexane-1'-carboxylic acid N-methylamide::CHEMBL573125

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)OC

InChI Key: InChIKey=AANUKDYJZPKTKN-HRKXUHDCSA-N

Data: 2 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 2 hits for monomerid = 50300286   
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))
BDBM50300286
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-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)OC
Show InChI InChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
11.1n/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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50300286
PNG
((1'S, 2'R, 3'S, 4'S, 5'S)-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)OC
Show InChI InChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.54E+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 [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 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