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BDBM50356264 CHEMBL1910800

SMILES: CC\N=C1/S\C(=C/c2cc(C)n(c2C)-c2ccc(F)cc2F)C(=O)N1CC

InChI Key: InChIKey=PSZFUMALNWGYPU-ZGNGNRKCSA-N

Data: 3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50356264   
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 4


(Homo sapiens (Human))
BDBM50356264
PNG
(CHEMBL1910800)
Show SMILES CC\N=C1/S\C(=C/c2cc(C)n(c2C)-c2ccc(F)cc2F)C(=O)N1CC |(23.57,-28.17,;24.34,-29.51,;25.88,-29.51,;26.8,-30.75,;26.33,-32.22,;27.58,-33.13,;27.6,-34.67,;26.27,-35.44,;24.73,-35.45,;24.26,-36.91,;22.79,-37.39,;25.51,-37.82,;26.75,-36.91,;28.08,-37.68,;25.51,-39.36,;24.18,-40.13,;24.19,-41.66,;25.52,-42.43,;25.53,-43.97,;26.86,-41.65,;26.85,-40.11,;28.18,-39.33,;28.82,-32.2,;30.29,-32.66,;28.34,-30.74,;29.23,-29.49,;30.77,-29.49,)|
Show InChI InChI=1S/C20H21F2N3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3/b18-10-,23-20-
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n/an/an/an/a 104n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein asses...


Bioorg Med Chem Lett 21: 6739-45 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.049
BindingDB Entry DOI: 10.7270/Q2736RBP
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50356264
PNG
(CHEMBL1910800)
Show SMILES CC\N=C1/S\C(=C/c2cc(C)n(c2C)-c2ccc(F)cc2F)C(=O)N1CC |(23.57,-28.17,;24.34,-29.51,;25.88,-29.51,;26.8,-30.75,;26.33,-32.22,;27.58,-33.13,;27.6,-34.67,;26.27,-35.44,;24.73,-35.45,;24.26,-36.91,;22.79,-37.39,;25.51,-37.82,;26.75,-36.91,;28.08,-37.68,;25.51,-39.36,;24.18,-40.13,;24.19,-41.66,;25.52,-42.43,;25.53,-43.97,;26.86,-41.65,;26.85,-40.11,;28.18,-39.33,;28.82,-32.2,;30.29,-32.66,;28.34,-30.74,;29.23,-29.49,;30.77,-29.49,)|
Show InChI InChI=1S/C20H21F2N3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3/b18-10-,23-20-
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n/an/an/an/a 6.18E+3n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor


Bioorg Med Chem Lett 21: 6739-45 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.049
BindingDB Entry DOI: 10.7270/Q2736RBP
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50356264
PNG
(CHEMBL1910800)
Show SMILES CC\N=C1/S\C(=C/c2cc(C)n(c2C)-c2ccc(F)cc2F)C(=O)N1CC |(23.57,-28.17,;24.34,-29.51,;25.88,-29.51,;26.8,-30.75,;26.33,-32.22,;27.58,-33.13,;27.6,-34.67,;26.27,-35.44,;24.73,-35.45,;24.26,-36.91,;22.79,-37.39,;25.51,-37.82,;26.75,-36.91,;28.08,-37.68,;25.51,-39.36,;24.18,-40.13,;24.19,-41.66,;25.52,-42.43,;25.53,-43.97,;26.86,-41.65,;26.85,-40.11,;28.18,-39.33,;28.82,-32.2,;30.29,-32.66,;28.34,-30.74,;29.23,-29.49,;30.77,-29.49,)|
Show InChI InChI=1S/C20H21F2N3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3/b18-10-,23-20-
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Article
PubMed
n/an/an/an/a 816n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor


Bioorg Med Chem Lett 21: 6739-45 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.049
BindingDB Entry DOI: 10.7270/Q2736RBP
More data for this
Ligand-Target Pair