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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 = 'BDBM50158347'   
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))
BDBM50158347
PNG
(1-(3-ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES CCc1cc(CN2CC(C2)C(O)=O)ccc1OCc1cc(c(s1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C25H24F3NO3S/c1-2-17-10-16(12-29-13-19(14-29)24(30)31)8-9-22(17)32-15-20-11-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-11,19H,2,12-15H2,1H3,(H,30,31)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158347
PNG
(1-(3-ethyl-4-((4-phenyl-5-(trifluoromethyl)thiophe...)
Show SMILES CCc1cc(CN2CC(C2)C(O)=O)ccc1OCc1cc(c(s1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C25H24F3NO3S/c1-2-17-10-16(12-29-13-19(14-29)24(30)31)8-9-22(17)32-15-20-11-21(18-6-4-3-5-7-18)23(33-20)25(26,27)28/h3-11,19H,2,12-15H2,1H3,(H,30,31)
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.40n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair