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Ligand

NameCHEMBL257573
Molecular formulaC30H35ClN8O5
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[[3-[6-(2-acetamidoethylamino)-6-oxohex-1-ynyl]phenyl]methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight623.111
Hydrogen bond acceptor9
Hydrogen bond donor6
XlogP1.0
SynonymsBDBM50377681
Inchi KeyWKBUSKLONVNTOQ-PXZSTNMRSA-N
Inchi IDInChI=1S/C30H35ClN8O5/c1-17(40)33-11-12-34-21(41)10-5-3-4-7-18-8-6-9-19(13-18)15-35-26-22-27(38-29(31)37-26)39(16-36-22)23-20-14-30(20,28(44)32-2)25(43)24(23)42/h6,8-9,13,16,20,23-25,42-43H,3,5,10-12,14-15H2,1-2H3,(H,32,44)(H,33,40)(H,34,41)(H,35,37,38)/t20-,23-,24+,25+,30+/m1/s1
PubChem CID44448952
ChEMBLCHEMBL257573
IUPHARN/A
BindingDB50377681
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
375342Adenosine receptor A1Q60612Adora1Mus musculus (Mouse)326
375343Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
375340Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
375341Adenosine receptor A2aQ60613Adora2aMus musculus (Mouse)410
375339Adenosine receptor A3Q61618Adora3Mus musculus (Mouse)319
456603Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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