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Ligand

NameCHEMBL340389
Molecular formulaC31H53N9O6
IUPAC name(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanamide
Molecular weight647.822
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP-0.2
SynonymsBDBM50031409
(S)-2-{[(S)-2-((S)-2-Amino-3-hydroxy-propionylamino)-3-phenyl-propionyl]-methyl-amino}-4-methyl-pentanoic acid [(S)-1-((S)-1-carbamoyl-4-guanidino-butylcarbamoyl)-3-methyl-butyl]-amide
Inchi KeyAMMXVTGFEZTKKO-KEOOTSPTSA-N
Inchi IDInChI=1S/C31H53N9O6/c1-18(2)14-23(28(44)37-22(26(33)42)12-9-13-36-31(34)35)38-29(45)25(15-19(3)4)40(5)30(46)24(39-27(43)21(32)17-41)16-20-10-7-6-8-11-20/h6-8,10-11,18-19,21-25,41H,9,12-17,32H2,1-5H3,(H2,33,42)(H,37,44)(H,38,45)(H,39,43)(H4,34,35,36)/t21-,22-,23-,24-,25-/m0/s1
PubChem CID10416780
ChEMBLCHEMBL340389
IUPHARN/A
BindingDB50031409
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
9057Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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