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Ligand

NameCHEMBL1774343
Molecular formulaC57H66N9O6S+
IUPAC nameN-[2-[4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoylamino]ethyl]-N'-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]pentanediamide
Molecular weight1005.27
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP7.7
SynonymsCHEMBL1789807
BDBM50343746
3-((R)-9-Amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,15,20-tetraoxo-2,8,10,16,19-pentaazatricos-9-en-23-yl)-2-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dienyl)benzo[d]thiazol-3-ium hydrotrifluoroacetate
Inchi KeyBDJPPKPRKCVJON-QZNUWAOFSA-O
Inchi IDInChI=1S/C57H65N9O6S/c1-65(2)45-32-28-41(29-33-45)16-9-12-27-53-66(48-22-10-11-23-49(48)73-53)39-15-26-51(69)60-38-37-59-50(68)24-13-25-52(70)64-57(58)61-36-14-21-47(55(71)62-40-42-30-34-46(67)35-31-42)63-56(72)54(43-17-5-3-6-18-43)44-19-7-4-8-20-44/h3-12,16-20,22-23,27-35,47,54H,13-15,21,24-26,36-40H2,1-2H3,(H7-,58,59,60,61,62,63,64,67,68,69,70,71,72)/p+1/t47-/m1/s1
PubChem CID54580353
ChEMBLN/A
IUPHARN/A
BindingDB50343746
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
20991Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384

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