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Ligand

NameCHEMBL589198
Molecular formulaC34H48N6O6
IUPAC name(4S)-4-[[4-[4-(dimethylamino)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight636.794
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP1.4
SynonymsBDBM50307577
(4S)4-[({4-[4-(Dimethylamino)piperidin-1-yl]-6-phenylpyridin-2-yl}carbonyl)amino]-5-oxo-5-{4-[(pentyloxy)carbonyl]piperazin-1-yl}pentanoic Acid
Inchi KeyBPBAHOWWDVNYKR-NDEPHWFRSA-N
Inchi IDInChI=1S/C34H48N6O6/c1-4-5-9-22-46-34(45)40-20-18-39(19-21-40)33(44)28(12-13-31(41)42)36-32(43)30-24-27(38-16-14-26(15-17-38)37(2)3)23-29(35-30)25-10-7-6-8-11-25/h6-8,10-11,23-24,26,28H,4-5,9,12-22H2,1-3H3,(H,36,43)(H,41,42)/t28-/m0/s1
PubChem CID45141772
ChEMBLCHEMBL589198
IUPHARN/A
BindingDB50307577
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
29362P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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