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Ligand

NameCHEMBL583748
Molecular formulaC43H56ClN11O7S
IUPAC name(1R,2R,3S,4R,5S)-4-[2-[5-[2-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-5-oxopent-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight906.501
Hydrogen bond acceptor12
Hydrogen bond donor9
XlogP1.2
SynonymsBDBM50300279
(1''S,2''R,3''S,4''S,5''S)-4''-[6-(3-Chlorobenzylamino)-2-(N-biotinyl{5-aminopentanyl}(beta-aminoethylaminocarbonyl)-1-butynyl)-9-yl]-2'',3''-dihydroxybicyclo[3.1.0]hexane-1''-carboxylic AcidN-Methylamide
Inchi KeyAHJQRNYCTYLVOX-SNMHYVEZSA-N
Inchi IDInChI=1S/C43H56ClN11O7S/c1-45-41(61)43-21-27(43)36(37(59)38(43)60)55-24-50-35-39(49-22-25-10-9-11-26(44)20-25)52-30(53-40(35)55)13-5-7-16-33(58)48-19-18-47-32(57)14-3-2-8-17-46-31(56)15-6-4-12-29-34-28(23-63-29)51-42(62)54-34/h9-11,20,24,27-29,34,36-38,59-60H,2-4,6-8,12,14-19,21-23H2,1H3,(H,45,61)(H,46,56)(H,47,57)(H,48,58)(H,49,52,53)(H2,51,54,62)/t27-,28-,29-,34-,36-,37+,38+,43-/m1/s1
PubChem CID45483967
ChEMBLCHEMBL583748
IUPHARN/A
BindingDB50300279
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5627Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
5626Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
5628Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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