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Ligand

NameCHEMBL368872
Molecular formulaC27H27ClN6O3
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight519.002
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP3.3
SynonymsBDBM50163031
1N-methyl-4-[2-chloro-6-(2,2-diphenylethylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
CHEMBL2368366
(1S,2R,3S,4R,5S)-4-(2-chloro-6-(2,2-diphenylethylamino)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Inchi KeyGSEPPCKOQUMRLH-ISRHKJNMSA-N
Inchi IDInChI=1S/C27H27ClN6O3/c1-29-25(37)27-12-18(27)20(21(35)22(27)36)34-14-31-19-23(32-26(28)33-24(19)34)30-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-18,20-22,35-36H,12-13H2,1H3,(H,29,37)(H,30,32,33)/t18-,20-,21+,22+,27-/m1/s1
PubChem CID73349920
ChEMBLCHEMBL2368366
IUPHARN/A
BindingDB50163031
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
104057Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
104059Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
104060Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
104063Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
104061Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
104058Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
104062Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
104064Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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