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Ligand

NameCHEMBL245072
Molecular formulaC44H44F3N5O5
IUPAC name(2S)-4-(4-benzyl-1,4-diazepan-1-yl)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
Molecular weight779.861
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP5.8
SynonymsBDBM50202906
(S)-N-(3-(trifluoromethyl)benzyl)-4-(4-benzyl-1,4-diazepan-1-yl)-4-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)butanamide
Inchi KeyAACVFPBDJIZOLP-CCGNRUJASA-N
Inchi IDInChI=1S/C44H44F3N5O5/c45-44(46,47)35-19-10-16-33(26-35)28-48-41(54)37(27-39(53)50-23-11-22-49(24-25-50)29-32-14-6-2-7-15-32)51-36(21-20-31-12-4-1-5-13-31)40(42(51)55)52-38(30-57-43(52)56)34-17-8-3-9-18-34/h1-10,12-21,26,36-38,40H,11,22-25,27-30H2,(H,48,54)/b21-20+/t36-,37+,38-,40+/m1/s1
PubChem CID44428494
ChEMBLCHEMBL245072
IUPHARN/A
BindingDB50202906
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
68Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418

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