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PubMed code 19467599

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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))		BDBM50293707
PNG
((2S,3R,E)-2-Amino-13-(4-iodophenyl)tridec-4-ene-1,...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C19H30INO2/c20-17-13-11-16(12-14-17)9-7-5-3-1-2-4-6-8-10-19(23)18(21)15-22/h8,10-14,18-19,22-23H,1-7,9,15,21H2/b10-8+/t18-,19+/m0/s1
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n/an/a 500n/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 2


(Homo sapiens (Human))		BDBM50009730
PNG
((E)-2-Amino-octadec-4-ene-1,3-diol | 2-Amino-octad...)
Show SMILES CCCCCCCCCCCCC\C=C\C(O)C(N)CO
Show InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+
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n/an/a 1.56E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 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))		BDBM50293709
PNG
((2S,3R,E)-2-Amino-15-(4-iodophenyl)pentadec-4-ene-...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H34INO2/c22-19-15-13-18(14-16-19)11-9-7-5-3-1-2-4-6-8-10-12-21(25)20(23)17-24/h10,12-16,20-21,24-25H,1-9,11,17,23H2/b12-10+/t20-,21+/m0/s1
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n/an/a 2.19E+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))		BDBM50293710
PNG
((2S,3R,E)-2-Amino-16-(4-iodophenyl)hexadec-4-ene-1...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C22H36INO2/c23-20-16-14-19(15-17-20)12-10-8-6-4-2-1-3-5-7-9-11-13-22(26)21(24)18-25/h11,13-17,21-22,25-26H,1-10,12,18,24H2/b13-11+/t21-,22+/m0/s1
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n/an/a 2.25E+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))		BDBM50293708
PNG
((2S,3R,E)-2-Amino-14-(4-iodophenyl)tetradec-4-ene-...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C20H32INO2/c21-18-14-12-17(13-15-18)10-8-6-4-2-1-3-5-7-9-11-20(24)19(22)16-23/h9,11-15,19-20,23-24H,1-8,10,16,22H2/b11-9+/t19-,20+/m0/s1
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n/an/a 2.78E+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))		BDBM50009730
PNG
((E)-2-Amino-octadec-4-ene-1,3-diol | 2-Amino-octad...)
Show SMILES CCCCCCCCCCCCC\C=C\C(O)C(N)CO
Show InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+
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n/an/a 3.86E+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))		BDBM50293706
PNG
((2S,3R,E)-2-Amino-11-(4-iodophenyl)undec-4-ene-1,3...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C17H26INO2/c18-15-11-9-14(10-12-15)7-5-3-1-2-4-6-8-17(21)16(19)13-20/h6,8-12,16-17,20-21H,1-5,7,13,19H2/b8-6+/t16-,17+/m0/s1
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n/an/a 3.96E+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))		BDBM50293711
PNG
((2S,3R,E)-2-Amino-18-(4-iodophenyl)octadec-4-ene-1...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C24H40INO2/c25-22-18-16-21(17-19-22)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24(28)23(26)20-27/h13,15-19,23-24,27-28H,1-12,14,20,26H2/b15-13+/t23-,24+/m0/s1
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n/an/a 3.98E+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 2


(Homo sapiens (Human))		BDBM50293709
PNG
((2S,3R,E)-2-Amino-15-(4-iodophenyl)pentadec-4-ene-...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C21H34INO2/c22-19-15-13-18(14-16-19)11-9-7-5-3-1-2-4-6-8-10-12-21(25)20(23)17-24/h10,12-16,20-21,24-25H,1-9,11,17,23H2/b12-10+/t20-,21+/m0/s1
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n/an/a 4.38E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 2


(Homo sapiens (Human))		BDBM50293707
PNG
((2S,3R,E)-2-Amino-13-(4-iodophenyl)tridec-4-ene-1,...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C19H30INO2/c20-17-13-11-16(12-14-17)9-7-5-3-1-2-4-6-8-10-19(23)18(21)15-22/h8,10-14,18-19,22-23H,1-7,9,15,21H2/b10-8+/t18-,19+/m0/s1
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n/an/a 5.73E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 2


(Homo sapiens (Human))		BDBM50293706
PNG
((2S,3R,E)-2-Amino-11-(4-iodophenyl)undec-4-ene-1,3...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C17H26INO2/c18-15-11-9-14(10-12-15)7-5-3-1-2-4-6-8-17(21)16(19)13-20/h6,8-12,16-17,20-21H,1-5,7,13,19H2/b8-6+/t16-,17+/m0/s1
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n/an/a 7.23E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 2


(Homo sapiens (Human))		BDBM50293710
PNG
((2S,3R,E)-2-Amino-16-(4-iodophenyl)hexadec-4-ene-1...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C22H36INO2/c23-20-16-14-19(15-17-20)12-10-8-6-4-2-1-3-5-7-9-11-13-22(26)21(24)18-25/h11,13-17,21-22,25-26H,1-10,12,18,24H2/b13-11+/t21-,22+/m0/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 2


(Homo sapiens (Human))		BDBM50293708
PNG
((2S,3R,E)-2-Amino-14-(4-iodophenyl)tetradec-4-ene-...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C20H32INO2/c21-18-14-12-17(13-15-18)10-8-6-4-2-1-3-5-7-9-11-20(24)19(22)16-23/h9,11-15,19-20,23-24H,1-8,10,16,22H2/b11-9+/t19-,20+/m0/s1
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n/an/a 1.66E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 2


(Homo sapiens (Human))		BDBM50293711
PNG
((2S,3R,E)-2-Amino-18-(4-iodophenyl)octadec-4-ene-1...)
Show SMILES N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCCc1ccc(I)cc1 |r|
Show InChI InChI=1S/C24H40INO2/c25-22-18-16-21(17-19-22)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24(28)23(26)20-27/h13,15-19,23-24,27-28H,1-12,14,20,26H2/b15-13+/t23-,24+/m0/s1
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n/an/a 2.92E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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 2


(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>8.00E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of SphK2

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
* indicates data uncertainty>20%