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Ligand

NameCHEMBL131242
Molecular formulaC33H42N8O4
IUPAC name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight614.751
Hydrogen bond acceptor10
Hydrogen bond donor5
XlogP3.7
SynonymsBDBM50085671
N-(2,2-Diphenylethyl)-2-(2-piperidinoethylamino)-5'-oxo-5'-(ethylamino)-5'-deoxyadenosine
(2S,3S,4R,5R)-5-[6-(2,2-Diphenyl-ethylamino)-2-(2-piperidin-1-yl-ethylamino)-purin-9-yl]-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide; TFA
CHEMBL1180559
SCHEMBL8609399
Inchi KeyADUIJXDMGJPFBW-CKXMCULTSA-N
Inchi IDInChI=1S/C33H42N8O4/c1-2-34-31(44)28-26(42)27(43)32(45-28)41-21-37-25-29(38-33(39-30(25)41)35-16-19-40-17-10-5-11-18-40)36-20-24(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-15,21,24,26-28,32,42-43H,2,5,10-11,16-20H2,1H3,(H,34,44)(H2,35,36,38,39)/t26-,27+,28-,32+/m0/s1
PubChem CID44353188
ChEMBLN/A
IUPHARN/A
BindingDB50085671
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3097Adenosine receptor A1P47745ADORA1Cavia porcellus (Guinea pig)326
3096Adenosine receptor A2aP29274ADORA2AHomo sapiens (Human)412

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