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Ligand

NameCHEMBL337852
Molecular formulaC30H52N10O5
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-(4-aminophenyl)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanamide
Molecular weight632.811
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP-1.0
Synonyms(S)-2-[(S)-3-(4-Amino-phenyl)-2-((S)-2-amino-propionylamino)-propionylamino]-4-methyl-pentanoic acid [(S)-1-((S)-1-carbamoyl-4-guanidino-butylcarbamoyl)-3-methyl-butyl]-amide
BDBM50031408
Inchi KeyAPSSILGMJCUGQC-NHKCCNDQSA-N
Inchi IDInChI=1S/C30H52N10O5/c1-16(2)13-22(27(43)37-21(25(33)41)7-6-12-36-30(34)35)39-28(44)23(14-17(3)4)40-29(45)24(38-26(42)18(5)31)15-19-8-10-20(32)11-9-19/h8-11,16-18,21-24H,6-7,12-15,31-32H2,1-5H3,(H2,33,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,34,35,36)/t18-,21-,22-,23-,24-/m0/s1
PubChem CID10416597
ChEMBLCHEMBL337852
IUPHARN/A
BindingDB50031408
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
11309Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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