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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Sphingosine kinase 1' and Ligand = 'BDBM50240721'   
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 kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Inhibition of SphK1 (unknown origin)


J Med Chem 57: 5509-24 (2014)


Article DOI: 10.1021/jm4011687
BindingDB Entry DOI: 10.7270/Q2474CF5
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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6.00E+3n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot


J Med Chem 52: 3618-26 (2009)


Article DOI: 10.1021/jm900121d
BindingDB Entry DOI: 10.7270/Q2HD7VK1
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of His-tagged full length human recombinant SPHK1 expressed in baculovirus infected fall armyworm Sf9 cell expression system using sphingo...


Bioorg Med Chem 24: 3218-30 (2016)


Article DOI: 10.1016/j.bmc.2016.05.047
BindingDB Entry DOI: 10.7270/Q2377BN8
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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n/an/a 2.17E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK1


Bioorg Med Chem Lett 19: 3382-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.035
BindingDB Entry DOI: 10.7270/Q2125SQF
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of EGFP-fused human SPHK1 expressed in CHO cells


J Med Chem 52: 3618-26 (2009)


Article DOI: 10.1021/jm900121d
BindingDB Entry DOI: 10.7270/Q2HD7VK1
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Genzyme Corporation

Curated by ChEMBL


Assay Description
Inhibition of human sphingosine kinase 1 by off chip mobility shift assay


Bioorg Med Chem Lett 19: 6119-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.022
BindingDB Entry DOI: 10.7270/Q29Z94ZP
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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n/an/a 5.06E+4n/an/an/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculovirus using sphingosine as substrate preincubated for 10 mins measure...


Bioorg Med Chem 24: 3218-30 (2016)


Article DOI: 10.1016/j.bmc.2016.05.047
BindingDB Entry DOI: 10.7270/Q2377BN8
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50240721
PNG
((E)-(2S,3R)-2-Dimethylamino-octadec-4-ene-1,3-diol...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C |r|
Show InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SphK1 using NBD-sphingosine as substrate after 2 hrs in presence of ATP by HPLC method


Bioorg Med Chem 25: 3046-3052 (2017)


Article DOI: 10.1016/j.bmc.2017.03.059
BindingDB Entry DOI: 10.7270/Q2XD144Z
More data for this
Ligand-Target Pair