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Ligand

NameCHEMBL411861
Molecular formulaC22H23ClN6O3
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight454.915
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP1.8
SynonymsCHEMBL2112163
(1S,2R,3S,4R,5S)-4-(2-chloro-6-(2-phenylcyclopropylamino)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
BDBM50163004
1N-methyl-4-[2-chloro-6-(2-phenylcyclopropylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Inchi KeyVAIQCVDAELUCHP-AGUANMGMSA-N
Inchi IDInChI=1S/C22H23ClN6O3/c1-24-20(32)22-8-12(22)15(16(30)17(22)31)29-9-25-14-18(27-21(23)28-19(14)29)26-13-7-11(13)10-5-3-2-4-6-10/h2-6,9,11-13,15-17,30-31H,7-8H2,1H3,(H,24,32)(H,26,27,28)/t11?,12-,13?,15-,16+,17+,22-/m1/s1
PubChem CID71456195
ChEMBLCHEMBL2112163
IUPHARN/A
BindingDB50163004
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
350087Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
350088Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
350084Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
350085Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
350089Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
350086Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
455623Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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