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Ligand

NameCHEMBL573125
Molecular formulaC28H31ClN6O5
IUPAC namemethyl 7-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]hept-6-ynoate
Molecular weight567.043
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP2.5
SynonymsBDBM50300286
(1''S, 2''R, 3''S, 4''S, 5''S)-4''-[6-(3-Chlorobenzylamino)-2-(6-methoxycarbonyl)-1-hexynyl)-9-yl]-2'',3''-dihydroxybicyclo[3.1.0]hexane-1''-carboxylic acid N-methylamide
Inchi KeyAANUKDYJZPKTKN-HRKXUHDCSA-N
Inchi IDInChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1
PubChem CID45483959
ChEMBLCHEMBL573125
IUPHARN/A
BindingDB50300286
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
365Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
366Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
364Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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