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Ligand

NameCHEMBL325517
Molecular formulaC39H56N12O8
IUPAC name(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Molecular weight820.953
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP-2.7
SynonymsBDBM50037560
(S)-2-({(R)-1-[(S)-2-((S)-2-Amino-3-phenyl-propionylamino)-4-carbamoyl-butyryl]-pyrrolidine-2-carbonyl}-amino)-pentanedioic acid 5-amide 1-{[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide}
Inchi KeyCTGJSFUSBYTRFF-NXUCNJKMSA-N
Inchi IDInChI=1S/C39H56N12O8/c40-25(21-23-9-3-1-4-10-23)34(55)49-28(16-18-32(42)53)38(59)51-20-8-14-30(51)37(58)48-27(15-17-31(41)52)36(57)47-26(13-7-19-46-39(44)45)35(56)50-29(33(43)54)22-24-11-5-2-6-12-24/h1-6,9-12,25-30H,7-8,13-22,40H2,(H2,41,52)(H2,42,53)(H2,43,54)(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H4,44,45,46)/t25-,26-,27-,28-,29-,30+/m0/s1
PubChem CID10056248
ChEMBLCHEMBL325517
IUPHARN/A
BindingDB50037560
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
50087Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

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