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Ligand

NameCHEMBL590069
Molecular formulaC37H52N6O8
IUPAC name(4S)-4-[[4-[(3R)-3-[2-(diethylamino)-2-oxoethoxy]pyrrolidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
Molecular weight708.857
Hydrogen bond acceptor10
Hydrogen bond donor2
XlogP3.4
SynonymsBDBM50306949
(S)-4-(4-((R)-3-(2-(diethylamino)-2-oxoethoxy)pyrrolidin-1-yl)-6-phenylpicolinamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
Inchi KeyBGINHWJOXRVALY-IHLOFXLRSA-N
Inchi IDInChI=1S/C37H52N6O8/c1-4-7-11-22-50-37(49)42-20-18-41(19-21-42)36(48)30(14-15-34(45)46)39-35(47)32-24-28(23-31(38-32)27-12-9-8-10-13-27)43-17-16-29(25-43)51-26-33(44)40(5-2)6-3/h8-10,12-13,23-24,29-30H,4-7,11,14-22,25-26H2,1-3H3,(H,39,47)(H,45,46)/t29-,30+/m1/s1
PubChem CID46232935
ChEMBLCHEMBL590069
IUPHARN/A
BindingDB50306949
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
23040P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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