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Ligand

NameCHEMBL147872
Molecular formulaC39H51F2N11O5
IUPAC name2-[[2-[[2-(N-acetyl-4-fluoroanilino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
Molecular weight791.906
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP1.9
Synonyms2-[2-[2-[Acetyl-(4-fluoro-phenyl)-amino]-3-(4-fluoro-phenyl)-propionylamino]-3-(4-guanidino-phenyl)-propionylamino]-4-methyl-pentanoic acid (1-carbamoyl-4-guanidino-butyl)-amide
BDBM50054908
Inchi KeyASMUJLLIYBYWGO-UHFFFAOYSA-N
Inchi IDInChI=1S/C39H51F2N11O5/c1-22(2)19-31(35(55)49-30(34(42)54)5-4-18-47-38(43)44)50-36(56)32(20-24-8-14-28(15-9-24)48-39(45)46)51-37(57)33(21-25-6-10-26(40)11-7-25)52(23(3)53)29-16-12-27(41)13-17-29/h6-17,22,30-33H,4-5,18-21H2,1-3H3,(H2,42,54)(H,49,55)(H,50,56)(H,51,57)(H4,43,44,47)(H4,45,46,48)
PubChem CID44363550
ChEMBLN/A
IUPHARN/A
BindingDB50054908
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
13295Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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