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Ligand

NameCHEMBL436253
Molecular formulaC39H45N7O7
IUPAC name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(1S,2S)-1-cyano-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propyl]amino]hexanoyl]amino]-4-oxobutanoic acid
Molecular weight723.831
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP1.7
Synonyms(S)-3-{(S)-2-[(1S,2S)-2-Benzyloxycarbonylamino-1-cyano-3-(1H-indol-3-yl)-propylamino]-hexanoylamino}-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid
BDBM50291421
Inchi KeyCNLSXJCDLVTJMM-PJRHAEEISA-N
Inchi IDInChI=1S/C39H45N7O7/c1-2-3-17-30(37(50)45-33(21-35(47)48)38(51)44-32(36(41)49)19-25-12-6-4-7-13-25)43-34(22-40)31(20-27-23-42-29-18-11-10-16-28(27)29)46-39(52)53-24-26-14-8-5-9-15-26/h4-16,18,23,30-34,42-43H,2-3,17,19-21,24H2,1H3,(H2,41,49)(H,44,51)(H,45,50)(H,46,52)(H,47,48)/t30-,31-,32-,33-,34+/m0/s1
PubChem CID44381641
ChEMBLCHEMBL436253
IUPHARN/A
BindingDB50291421
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
46143Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
46142Gastrin/cholecystokinin type B receptorP30553CckbrRattus norvegicus (Rat)452

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