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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 1' and Ligand = 'BDBM50277149'   
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))
BDBM50277149
PNG
((S)-2-amino-3-(3-fluoro-4-(octyloxy)phenylamino)-2...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)cc1F |r|
Show InChI InChI=1S/C18H30FN2O6P/c1-3-4-5-6-7-8-11-26-16-10-9-14(12-15(16)19)21-17(22)18(2,20)13-27-28(23,24)25/h9-10,12H,3-8,11,13,20H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1
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Article
PubMed
n/an/a 0.140n/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: 369-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.072
BindingDB Entry DOI: 10.7270/Q2H70FNK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50277149
PNG
((S)-2-amino-3-(3-fluoro-4-(octyloxy)phenylamino)-2...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)cc1F |r|
Show InChI InChI=1S/C18H30FN2O6P/c1-3-4-5-6-7-8-11-26-16-10-9-14(12-15(16)19)21-17(22)18(2,20)13-27-28(23,24)25/h9-10,12H,3-8,11,13,20H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1
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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 1.10n/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: 369-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.072
BindingDB Entry DOI: 10.7270/Q2H70FNK
More data for this
Ligand-Target Pair