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Ligand

NameCHEMBL2172149
Molecular formulaC35H47N7O9
IUPAC name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
Molecular weight709.801
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP2.5
Synonyms4-[(S)-4-Carboxy-2-({5-[2-((S)-2-cyclobutylcarbamoyl-pyrrolidin-1-yl)-2-oxo-ethoxy]-1-phenyl-1H-pyrazole-3-carbonyl}-amino)-butyryl]-piperazine-1-carboxylic acid butyl ester
BEORAWYIKRCZKI-XCZPVHLTSA-N
SCHEMBL955938
BDBM50397165
Inchi KeyBEORAWYIKRCZKI-XCZPVHLTSA-N
Inchi IDInChI=1S/C35H47N7O9/c1-2-3-21-50-35(49)40-19-17-39(18-20-40)34(48)26(14-15-31(44)45)37-32(46)27-22-30(42(38-27)25-11-5-4-6-12-25)51-23-29(43)41-16-8-13-28(41)33(47)36-24-9-7-10-24/h4-6,11-12,22,24,26,28H,2-3,7-10,13-21,23H2,1H3,(H,36,47)(H,37,46)(H,44,45)/t26-,28-/m0/s1
PubChem CID44129060
ChEMBLCHEMBL2172149
IUPHARN/A
BindingDB50397165
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
21767P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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