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Ligand

NameCHEMBL8857
Molecular formulaC37H60N6O9
IUPAC name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight732.92
Hydrogen bond acceptor10
Hydrogen bond donor7
XlogP1.6
Synonyms(S)-2-{(2S,3S)-2-[(S)-2-{[(S)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
BDBM50281809
Inchi KeyHOJSZRFPBXUEAY-OBXVVNIGSA-N
Inchi IDInChI=1S/C37H60N6O9/c1-8-23(4)30(33(47)40-28(35(49)50)20-22(2)3)42-31(45)27(21-24-14-16-25(44)17-15-24)39-32(46)29-13-11-19-43(29)34(48)26(12-9-10-18-38)41-36(51)52-37(5,6)7/h14-17,22-23,26-30,44H,8-13,18-21,38H2,1-7H3,(H,39,46)(H,40,47)(H,41,51)(H,42,45)(H,49,50)/t23-,26-,27-,28-,29-,30-/m0/s1
PubChem CID44265531
ChEMBLCHEMBL8857
IUPHARN/A
BindingDB50281809
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
120045Neurotensin receptor type 1P20789Ntsr1Rattus norvegicus (Rat)424

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