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Ligand

NameCHEMBL133618
Molecular formulaC30H51N9O6
IUPAC name(2R)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
Molecular weight633.795
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP-0.5
SynonymsBDBM50031423
(R)-2-[(S)-2-((S)-2-Amino-3-hydroxy-propionylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid [(S)-1-((S)-1-carbamoyl-4-guanidino-butylcarbamoyl)-3-methyl-butyl]-amide
Inchi KeyCDBPTZOOUNAWQA-NLPWIYRPSA-N
Inchi IDInChI=1S/C30H51N9O6/c1-17(2)13-22(27(43)36-21(25(32)41)11-8-12-35-30(33)34)38-28(44)23(14-18(3)4)39-29(45)24(37-26(42)20(31)16-40)15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-24,40H,8,11-16,31H2,1-4H3,(H2,32,41)(H,36,43)(H,37,42)(H,38,44)(H,39,45)(H4,33,34,35)/t20-,21-,22-,23+,24-/m0/s1
PubChem CID10416608
ChEMBLCHEMBL133618
IUPHARN/A
BindingDB50031423
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
39135Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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