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Ligand

NameCHEMBL583745
Molecular formulaC29H35ClN8O4
IUPAC name(1R,2R,3S,4R,5S)-4-[2-[5-(4-aminobutylamino)-5-oxopent-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight595.101
Hydrogen bond acceptor9
Hydrogen bond donor6
XlogP0.8
SynonymsBDBM50300282
(1''S, 2''R, 3''S, 4''S, 5''S)-4''-[6-(3-Chlorobenzylamino)-2-(4-(delta-aminobutylaminocarbonyl)-1-butynyl)-9-yl]-2'',3''-dihydroxybicyclo[3.1.0]hexane-1''-carboxylic acid N-methylamide
Inchi KeyDIQKIIUQVZHRFM-SDSNXHIZSA-N
Inchi IDInChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-2-3-10-21(39)33-12-5-4-11-31/h6-8,13,16,19,23-25,40-41H,3-5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23-,24+,25+,29-/m1/s1
PubChem CID45483964
ChEMBLCHEMBL583745
IUPHARN/A
BindingDB50300282
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: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
60982Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
60983Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
60981Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318
60984Adenosine receptor A3P28647Adora3Rattus norvegicus (Rat)320

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