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Ligand

NameCHEMBL3612931
Molecular formulaC21H21ClN6O3S
IUPAC name(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight472.948
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP2.0
SynonymsBDBM50116883
Inchi KeyQINHVPXTCNLQAU-RUZZFIIFSA-N
Inchi IDInChI=1S/C21H21ClN6O3S/c1-3-24-18-14-19(27-13(26-18)7-5-10-4-6-12(22)32-10)28(9-25-14)15-11-8-21(11,20(31)23-2)17(30)16(15)29/h4,6,9,11,15-17,29-30H,3,8H2,1-2H3,(H,23,31)(H,24,26,27)/t11-,15-,16+,17+,21+/m1/s1
PubChem CID122188570
ChEMBLCHEMBL3612931
IUPHARN/A
BindingDB50116883
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
497447Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
497443Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
497444Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
497445Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
497446Adenosine receptor A3Q28309ADORA3Canis lupus familiaris (Dog)314

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