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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 3' and Ligand = 'BDBM50313353'   
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 3


(Homo sapiens (Human))
BDBM50313353
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(6-methyl...)
Show SMILES Cc1cc2[nH]ncc2cc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C23H28N6O/c1-15-9-20-17(12-26-28-20)10-19(15)27-23(30)21-11-22(25-14-24-21)29(13-16-7-8-16)18-5-3-2-4-6-18/h9-12,14,16,18H,2-8,13H2,1H3,(H,26,28)(H,27,30)
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Article
PubMed
n/an/an/an/a 3.27E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313353
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(6-methyl...)
Show SMILES Cc1cc2[nH]ncc2cc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C23H28N6O/c1-15-9-20-17(12-26-28-20)10-19(15)27-23(30)21-11-22(25-14-24-21)29(13-16-7-8-16)18-5-3-2-4-6-18/h9-12,14,16,18H,2-8,13H2,1H3,(H,26,28)(H,27,30)
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Patents


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US Patent
n/an/an/an/a 3.27E+3n/an/a7.430



MERCK SERONO SA

US Patent


Assay Description
Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 µg protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElm...


US Patent US9150519 (2015)


BindingDB Entry DOI: 10.7270/Q2H993ZK
More data for this
Ligand-Target Pair