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Ligand

NameSCHEMBL2237381
Molecular formulaC21H24ClF3N2O2
IUPAC name3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid
Molecular weight428.88
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogP2.9
SynonymsCHEMBL3671051
BDBM127542
US8791100, 40
Inchi KeyAHYQDEDNSLOHBC-FQEVSTJZSA-N
Inchi IDInChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1
PubChem CID53339193
ChEMBLCHEMBL3671051
IUPHARN/A
BindingDB127542
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
5993Sphingosine 1-phosphate receptor 1P21453S1PR1Homo sapiens (Human)382

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