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Ligand

NameCHEMBL2112331
Molecular formulaC35H41N7O4S
IUPAC name2-adamantyl N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(2S)-2-phenyl-2-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]ethyl]amino]propan-2-yl]carbamate
Molecular weight655.818
Hydrogen bond acceptor7
Hydrogen bond donor5
XlogP5.1
SynonymsBDBM50455601
Inchi KeyCDBGTLWWKFGIKB-UKWUEPKQSA-N
Inchi IDInChI=1S/C35H41N7O4S/c1-35(16-26-17-36-28-10-6-5-9-27(26)28,40-34(45)46-32-24-12-21-11-22(14-24)15-25(32)13-21)33(44)37-18-29(23-7-3-2-4-8-23)39-30(43)20-47-31-19-38-42-41-31/h2-10,17,19,21-22,24-25,29,32,36H,11-16,18,20H2,1H3,(H,37,44)(H,39,43)(H,40,45)(H,38,41,42)/t21?,22?,24?,25?,29-,32?,35+/m1/s1
PubChem CID71456207
ChEMBLCHEMBL2112331
IUPHARN/A
BindingDB50455601
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
39120Cholecystokinin receptor type AP30551CckarRattus norvegicus (Rat)444
39119Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453

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