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Ligand

NameCHEMBL386133
Molecular formulaC51H71N13O9
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight1010.21
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP0.5
Synonyms2-{[1-(2-{2-[2-(2-Amino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-acetyl)-pyrrolidine-2-carbonyl]-amino}-pentanedioic acid 5-amide 1-{[1-(1-carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butyl]-amide}
BDBM50037558
Inchi KeyQUNUMNAHXOSWPR-IFLLZMBLSA-N
Inchi IDInChI=1S/C51H71N13O9/c1-31(2)26-39(62-45(68)35(52)27-32-14-6-3-7-15-32)49(72)63-40(29-34-18-10-5-11-19-34)46(69)58-30-43(66)64-25-13-21-41(64)50(73)60-37(22-23-42(53)65)48(71)59-36(20-12-24-57-51(55)56)47(70)61-38(44(54)67)28-33-16-8-4-9-17-33/h3-11,14-19,31,35-41H,12-13,20-30,52H2,1-2H3,(H2,53,65)(H2,54,67)(H,58,69)(H,59,71)(H,60,73)(H,61,70)(H,62,68)(H,63,72)(H4,55,56,57)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID10486197
ChEMBLCHEMBL386133
IUPHARN/A
BindingDB50037558
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
287179Neuropeptide FF receptor 2Q9EQD2Npffr2Rattus norvegicus (Rat)417

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