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Ligand

NameCHEMBL2064661
Molecular formulaC38H29ClN6O3
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-pyren-1-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight653.139
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP6.2
SynonymsBDBM50389129
MRS-5704
SCHEMBL10322174
Inchi KeyVNRPOGNOYODSAV-DIRPZVPLSA-N
Inchi IDInChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-4-2-7-25(39)16-20)43-28(44-36(31)45)15-13-21-8-9-24-11-10-22-5-3-6-23-12-14-26(21)30(24)29(22)23/h2-12,14,16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1
PubChem CID57523252
ChEMBLCHEMBL2064661
IUPHARN/A
BindingDB50389129
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
359729Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
455953Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
359727Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
359731Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
359730Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
359728Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
455954Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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