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Ligand

NameCHEMBL427656
Molecular formulaC36H58N6O9
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight718.893
Hydrogen bond acceptor10
Hydrogen bond donor7
XlogP-0.5
SynonymsBDBM50281812
(S)-2-{(2S,3S)-2-[(S)-2-{[(S)-1-((S)-5-Amino-2-tert-butoxycarbonylamino-pentanoyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
Inchi KeyHLOWRFPXKLXCRG-AGEVTBPVSA-N
Inchi IDInChI=1S/C36H58N6O9/c1-8-22(4)29(32(46)39-27(34(48)49)19-21(2)3)41-30(44)26(20-23-13-15-24(43)16-14-23)38-31(45)28-12-10-18-42(28)33(47)25(11-9-17-37)40-35(50)51-36(5,6)7/h13-16,21-22,25-29,43H,8-12,17-20,37H2,1-7H3,(H,38,45)(H,39,46)(H,40,50)(H,41,44)(H,48,49)/t22-,25-,26-,27-,28-,29-/m0/s1
PubChem CID44265530
ChEMBLCHEMBL427656
IUPHARN/A
BindingDB50281812
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
118103Neurotensin receptor type 1P20789Ntsr1Rattus norvegicus (Rat)424

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