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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM50249266'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50249266
PNG
((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)phenyl)-...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H26N3O5P/c1-25(26,17-33-34(29,30)31)24-27-15-23(28-24)21-11-13-22(14-12-21)32-16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15H,16-17,26H2,1H3,(H,27,28)(H2,29,30,31)/t25-/m0/s1
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n/an/a 1.03n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 2520-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.098
BindingDB Entry DOI: 10.7270/Q2XS5VJB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50249266
PNG
((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)phenyl)-...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H26N3O5P/c1-25(26,17-33-34(29,30)31)24-27-15-23(28-24)21-11-13-22(14-12-21)32-16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15H,16-17,26H2,1H3,(H,27,28)(H2,29,30,31)/t25-/m0/s1
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n/an/a 1.03n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 2315-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.073
BindingDB Entry DOI: 10.7270/Q2XD11KJ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50249266
PNG
((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)phenyl)-...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H26N3O5P/c1-25(26,17-33-34(29,30)31)24-27-15-23(28-24)21-11-13-22(14-12-21)32-16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15H,16-17,26H2,1H3,(H,27,28)(H2,29,30,31)/t25-/m0/s1
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n/an/an/an/a 2.20n/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP bindin...


Bioorg Med Chem Lett 20: 2520-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.098
BindingDB Entry DOI: 10.7270/Q2XS5VJB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50249266
PNG
((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)phenyl)-...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H26N3O5P/c1-25(26,17-33-34(29,30)31)24-27-15-23(28-24)21-11-13-22(14-12-21)32-16-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-15H,16-17,26H2,1H3,(H,27,28)(H2,29,30,31)/t25-/m0/s1
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n/an/an/an/a 37.2n/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2315-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.073
BindingDB Entry DOI: 10.7270/Q2XD11KJ
More data for this
Ligand-Target Pair