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Ligand

NameCHEMBL308052
Molecular formulaC40H42Cl2F2N8O3
IUPAC name(2S)-4-amino-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(pyridin-2-ylmethyl)butanamide
Molecular weight791.726
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP5.0
SynonymsBDBM50129485
4-Amino-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-N-pyridin-2-ylmethyl-butyramide
Inchi KeyBEWLPDVTVIFJAJ-ZPGRZCPFSA-N
Inchi IDInChI=1S/C40H42Cl2F2N8O3/c41-31-7-5-8-32(42)30(31)24-52-23-26(22-51-16-3-4-17-51)29-11-10-27(20-37(29)52)48-40(55)50-36(19-25-9-12-33(43)34(44)18-25)39(54)49-35(13-14-45)38(53)47-21-28-6-1-2-15-46-28/h1-2,5-12,15,18,20,23,35-36H,3-4,13-14,16-17,19,21-22,24,45H2,(H,47,53)(H,49,54)(H2,48,50,55)/t35-,36-/m0/s1
PubChem CID44309751
ChEMBLCHEMBL308052
IUPHARN/A
BindingDB50129485
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
21991Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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