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Ligand

NameCHEMBL2042308
Molecular formulaC49H58N8O5
IUPAC name(2S,3S,4R,5R)-5-[2-[2-[4-[(3,5-ditert-butylbenzoyl)amino]phenyl]ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight839.054
Hydrogen bond acceptor10
Hydrogen bond donor6
XlogP9.0
SynonymsBDBM50385952
Inchi KeyAGLLTBWZMRXXOV-FWBSXESASA-N
Inchi IDInChI=1S/C49H58N8O5/c1-8-50-45(61)41-39(58)40(59)46(62-41)57-29-53-38-42(52-28-37(31-15-11-9-12-16-31)32-17-13-10-14-18-32)55-47(56-43(38)57)51-24-23-30-19-21-36(22-20-30)54-44(60)33-25-34(48(2,3)4)27-35(26-33)49(5,6)7/h9-22,25-27,29,37,39-41,46,58-59H,8,23-24,28H2,1-7H3,(H,50,61)(H,54,60)(H2,51,52,55,56)/t39-,40+,41-,46+/m0/s1
PubChem CID57384543
ChEMBLCHEMBL2042308
IUPHARN/A
BindingDB50385952
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4994Adenosine receptor A1P30542ADORA1Homo sapiens (Human)326
4996Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412
4995Adenosine receptor A2bP29275ADORA2BHomo sapiens (Human)332
441900Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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