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BDBM50136453 CHEMBL3752624

SMILES: CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2CNC(=O)CO2)cc1Cl

InChI Key: InChIKey=XSDXLXDCPHTPBR-YQTOOIBONA-N

Data: 1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50136453   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50136453
PNG
(CHEMBL3752624)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2CNC(=O)CO2)cc1Cl |r|
Show InChI InChI=1/C22H23ClFN5O3S/c1-11(2)26-19-5-13(4-12(3)27-19)21-28-29-22(33-21)15-6-17(24)18(7-16(15)23)32-9-14-8-25-20(30)10-31-14/h4-7,11,14H,8-10H2,1-3H3,(H,25,30)(H,26,27)/t14-/s2
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PC cid
PC sid
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PubMed
n/an/an/an/a 550n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...


Bioorg Med Chem Lett 26: 466-71 (2016)


BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair