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Ligand

NameCHEMBL175814
Molecular formulaC21H23ClN6O3S
IUPAC name(1R,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-methylsulfanylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight474.964
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP1.9
Synonyms(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(methylthio)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
BDBM50163027
CHEMBL2112161
1N-methyl-4-[6-(3-chlorobenzylamino)-2-methylsulfanyl-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Inchi KeyTUKMYFNCYLCVRZ-YIVQXCEWSA-N
Inchi IDInChI=1S/C21H23ClN6O3S/c1-23-19(31)21-7-12(21)14(15(29)16(21)30)28-9-25-13-17(26-20(32-2)27-18(13)28)24-8-10-4-3-5-11(22)6-10/h3-6,9,12,14-16,29-30H,7-8H2,1-2H3,(H,23,31)(H,24,26,27)/t12-,14-,15+,16+,21-/m1/s1
PubChem CID71457990
ChEMBLCHEMBL2112161
IUPHARN/A
BindingDB50163027
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: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
327778Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
327779Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
327780Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
327781Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
327782Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
454716Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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