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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50043593   
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))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of sphingosine kinase 1 (unknown origin)


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50443385
PNG
(SPC-100270 | Safingol | Safingol HCl)
Show SMILES CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
Show InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
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5.00E+3n/an/an/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of sphingosine kinase 1 (unknown origin)


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50443389
PNG
(CHEMBL2376441)
Show SMILES CCCCCc1ccc(\C=C\[C@H](O)[C@@H](CO)NC)cc1 |r|
Show InChI InChI=1S/C17H27NO2/c1-3-4-5-6-14-7-9-15(10-8-14)11-12-17(20)16(13-19)18-2/h7-12,16-20H,3-6,13H2,1-2H3/b12-11+/t16-,17+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of sphingosine kinase 1 (unknown origin)


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50443384
PNG
(CHEMBL3086799)
Show SMILES CCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1 |r|
Show InChI InChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-19-11-13-20(14-12-19)15-17-22-16-8-10-21(22)18-23/h11-14,21,23H,2-10,15-18H2,1H3/t21-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of...


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50443387
PNG
(CHEMBL3086811)
Show SMILES CCCCCCCCc1ccc(CCN2CCC(O)CC2)cc1
Show InChI InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-16-22-17-14-21(23)15-18-22/h9-12,21,23H,2-8,13-18H2,1H3
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n/an/a 3.60E+3n/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of...


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443383
PNG
(CHEMBL3086796)
Show SMILES CCCCCCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1 |r|
Show InChI InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)19-21-26-20-12-14-25(26)22-27/h15-18,25,27H,2-14,19-22H2,1H3/t25-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of sphingosine kinase 2 (unknown origin) using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443384
PNG
(CHEMBL3086799)
Show SMILES CCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1 |r|
Show InChI InChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-19-11-13-20(14-12-19)15-17-22-16-8-10-21(22)18-23/h11-14,21,23H,2-10,15-18H2,1H3/t21-/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of sphingosine kinase 2 (unknown origin) using sphingosine as substrate after 30 mins in presence of [gamma32P]-ATP


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50443383
PNG
(CHEMBL3086796)
Show SMILES CCCCCCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1 |r|
Show InChI InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)19-21-26-20-12-14-25(26)22-27/h15-18,25,27H,2-14,19-22H2,1H3/t25-/m1/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of...


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50443386
PNG
(CHEMBL3086806)
Show SMILES CCCCCCCCc1ccc(CCN2CCC(N)CC2)cc1
Show InChI InChI=1S/C21H36N2/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-16-23-17-14-21(22)15-18-23/h9-12,21H,2-8,13-18,22H2,1H3
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n/an/a 1.69E+4n/an/an/an/an/an/a



The City University of New York

Curated by ChEMBL


Assay Description
Inhibition of recombinant sphingosine kinase 1 (unknown origin) expressed in HEK293 cells using sphingosine as substrate after 30 mins in presence of...


J Med Chem 56: 9310-27 (2013)


Article DOI: 10.1021/jm401399c
BindingDB Entry DOI: 10.7270/Q2S75HSK
More data for this
Ligand-Target Pair