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Ligand

NameCHEMBL3890551
Molecular formulaC28H31ClN4O2S
IUPAC name(2R)-2-[(4aS,5R,8R,8aS)-2-acetamido-8-methyl-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-5-yl]-N-(4-chloro-3-pyridin-2-ylphenyl)propanamide
Molecular weight523.092
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP5.8
SynonymsBDBM50200501
Inchi KeyFPOARNGOMVMKNX-RLVOKJKJSA-N
Inchi IDInChI=1S/C28H31ClN4O2S/c1-15-7-9-19(21-13-25-26(14-20(15)21)36-28(33-25)31-17(3)34)16(2)27(35)32-18-8-10-23(29)22(12-18)24-6-4-5-11-30-24/h4-6,8,10-12,15-16,19-21H,7,9,13-14H2,1-3H3,(H,32,35)(H,31,33,34)/t15-,16-,19+,20+,21-/m1/s1
PubChem CID134137082
ChEMBLCHEMBL3890551
IUPHARN/A
BindingDB50200501
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
548880Smoothened homologP56726SmoMus musculus (Mouse)793

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