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Ligand

NameSCHEMBL2458105
Molecular formulaC27H35NO4S
IUPAC nameN-[3-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]propyl]-2-hydroxyacetamide
Molecular weight469.64
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.9
SynonymsCHEMBL3105483
AALJXEDSLAMLQM-HYBUGGRVSA-N
N-(3-{2,6-dimethyl-4-[3-oxo-3-((1aS,5aR)-1,1,2-trimethyl-1,1a,5,5a-tetrahydro-3-thia-cyclopropa[a]pentalen-4-yl)-propyl]-phenoxy}-propyl)-2-hydroxy-acetamide
Inchi KeyAALJXEDSLAMLQM-HYBUGGRVSA-N
Inchi IDInChI=1S/C27H35NO4S/c1-15-11-18(12-16(2)25(15)32-10-6-9-28-22(31)14-29)7-8-21(30)26-19-13-20-24(27(20,4)5)23(19)17(3)33-26/h11-12,20,24,29H,6-10,13-14H2,1-5H3,(H,28,31)/t20-,24-/m1/s1
PubChem CID11854857
ChEMBLCHEMBL3105483
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
303Sphingosine 1-phosphate receptor 1P21453S1PR1Homo sapiens (Human)382
302Sphingosine 1-phosphate receptor 3Q99500S1PR3Homo sapiens (Human)378

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