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Ligand

NameCHEMBL566613
Molecular formulaC33H47N7O6
IUPAC name(4S)-4-[[4-[4-(2-aminoethyl)piperidin-1-yl]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight637.782
Hydrogen bond acceptor10
Hydrogen bond donor3
XlogP0.7
SynonymsBDBM50302720
(S)-4-(4-(4-(2-aminoethyl)piperidin-1-yl)-6-phenylpyrimidine-2-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
Inchi KeyAUYPTSZHJCUGSJ-SANMLTNESA-N
Inchi IDInChI=1S/C33H47N7O6/c1-2-3-7-22-46-33(45)40-20-18-39(19-21-40)32(44)26(10-11-29(41)42)36-31(43)30-35-27(25-8-5-4-6-9-25)23-28(37-30)38-16-13-24(12-15-34)14-17-38/h4-6,8-9,23-24,26H,2-3,7,10-22,34H2,1H3,(H,36,43)(H,41,42)/t26-/m0/s1
PubChem CID45485934
ChEMBLCHEMBL566613
IUPHARN/A
BindingDB50302720
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
15063P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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