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Ligand

NameCHEMBL178846
Molecular formulaC22H25ClN6O5
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2,5-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight488.929
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP1.3
Synonyms1N-methyl-4-[2-chloro-6-(2,5-dimethoxybenzylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
(1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
BDBM50163014
CHEMBL2112157
Inchi KeyABUUWIZJEMSEFP-KYOARWNFSA-N
Inchi IDInChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
PubChem CID71456194
ChEMBLCHEMBL2112157
IUPHARN/A
BindingDB50163014
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: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
1199Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
1202Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
1201Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
1203Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
1204Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
1200Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
1205Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320
441714Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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