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PubMed code 26985306

Compile data set for download or QSAR
Found 18 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


(Mus musculus)		BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
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 3.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of SphK1 in mouse erythrocytes using sphingosine as substrate by luminescence assay

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50177007
PNG
(CHEMBL3814505)
Show SMILES Cl.CCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1[C@@H](O)CCN1C(N)=N |r|
Show InChI InChI=1S/C22H27N5O3.ClH/c1-2-3-4-11-29-17-8-7-14-12-16(6-5-15(14)13-17)20-25-21(30-26-20)19-18(28)9-10-27(19)22(23)24;/h5-8,12-13,18-19,28H,2-4,9-11H2,1H3,(H3,23,24);1H/t18-,19-;/m0./s1
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 730n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50177007
PNG
(CHEMBL3814505)
Show SMILES Cl.CCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1[C@@H](O)CCN1C(N)=N |r|
Show InChI InChI=1S/C22H27N5O3.ClH/c1-2-3-4-11-29-17-8-7-14-12-16(6-5-15(14)13-17)20-25-21(30-26-20)19-18(28)9-10-27(19)22(23)24;/h5-8,12-13,18-19,28H,2-4,9-11H2,1H3,(H3,23,24);1H/t18-,19-;/m0./s1
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 900n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50177008
PNG
(CHEMBL3814234)
Show SMILES Cl.CC(C)COc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1[C@@H](O)CCN1C(N)=N |r|
Show InChI InChI=1S/C21H25N5O3.ClH/c1-12(2)11-28-16-6-5-13-9-15(4-3-14(13)10-16)19-24-20(29-25-19)18-17(27)7-8-26(18)21(22)23;/h3-6,9-10,12,17-18,27H,7-8,11H2,1-2H3,(H3,22,23);1H/t17-,18-;/m0./s1
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 930n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50177004
PNG
(CHEMBL3813833)
Show SMILES Cl.CCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C22H27N5O2.ClH/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24;/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24);1H/t19-;/m0./s1
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 980n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50177008
PNG
(CHEMBL3814234)
Show SMILES Cl.CC(C)COc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1[C@@H](O)CCN1C(N)=N |r|
Show InChI InChI=1S/C21H25N5O3.ClH/c1-12(2)11-28-16-6-5-13-9-15(4-3-14(13)10-16)19-24-20(29-25-19)18-17(27)7-8-26(18)21(22)23;/h3-6,9-10,12,17-18,27H,7-8,11H2,1-2H3,(H3,22,23);1H/t17-,18-;/m0./s1
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 980n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50177006
PNG
(CHEMBL3814849)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc2cc(OCc3ccc(cc3)C(F)(F)F)ccc2c1 |r|
Show InChI InChI=1S/C25H22F3N5O2.ClH/c26-25(27,28)19-8-3-15(4-9-19)14-34-20-10-7-16-12-18(6-5-17(16)13-20)22-31-23(35-32-22)21-2-1-11-33(21)24(29)30;/h3-10,12-13,21H,1-2,11,14H2,(H3,29,30);1H/t21-;/m0./s1
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 1.02E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(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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 1.40E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50177005
PNG
(CHEMBL3813772)
Show SMILES Cl.CCCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1
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 3.80E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50017016
PNG
(CHEMBL3287036)
Show SMILES CCCCOc1ccc(CC\C=C2/SC(=O)N(CCN)C2=O)cc1
Show InChI InChI=1S/C18H24N2O3S/c1-2-3-13-23-15-9-7-14(8-10-15)5-4-6-16-17(21)20(12-11-19)18(22)24-16/h6-10H,2-5,11-13,19H2,1H3/b16-6-
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 6.40E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (unknown origin)

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50177004
PNG
(CHEMBL3813833)
Show SMILES Cl.CCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C22H27N5O2.ClH/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24;/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24);1H/t19-;/m0./s1
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 7.20E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50177009
PNG
(CHEMBL3814083)
Show SMILES Clc1ccc(cc1)C12CC3CC(CC(CC(=O)NCc4ccncc4)(C3)C1)C2 |TLB:8:7:25.9.10:12,10:11:26:25.9.8,THB:8:9:12:26.7.27|
Show InChI InChI=1S/C24H27ClN2O/c25-21-3-1-20(2-4-21)24-12-18-9-19(13-24)11-23(10-18,16-24)14-22(28)27-15-17-5-7-26-8-6-17/h1-8,18-19H,9-16H2,(H,27,28)
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 9.80E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 after 2 hrs by HPLC assay

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50177005
PNG
(CHEMBL3813772)
Show SMILES Cl.CCCCCCOc1ccc2cc(ccc2c1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
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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 1.60E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1 |r|
Show InChI InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)14-15-20(21,16-22)17-23-2/h10-13,22H,3-9,14-17,21H2,1-2H3/t20-/m1/s1
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 1.65E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (unknown origin)

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50177006
PNG
(CHEMBL3814849)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc2cc(OCc3ccc(cc3)C(F)(F)F)ccc2c1 |r|
Show InChI InChI=1S/C25H22F3N5O2.ClH/c26-25(27,28)19-8-3-15(4-9-19)14-34-20-10-7-16-12-18(6-5-17(16)13-20)22-31-23(35-32-22)21-2-1-11-33(21)24(29)30;/h3-10,12-13,21H,1-2,11,14H2,(H3,29,30);1H/t21-;/m0./s1
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>2.00E+4n/an/an/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50438143
PNG
(CHEMBL2409891)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-3-17(4-6-18)22-15-33-23(29-22)28-19-7-1-16(2-8-19)9-11-30-12-10-21(32)13-20(30)14-31/h1-8,15,20-21,31-32H,9-14H2,(H,28,29)/t20-,21+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human SphK1 using sphingosine as substrate incubated for 50 mins by scintillation counting analysis in presence of [gamma-33P]ATP

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50438143
PNG
(CHEMBL2409891)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(cc2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-3-17(4-6-18)22-15-33-23(29-22)28-19-7-1-16(2-8-19)9-11-30-12-10-21(32)13-20(30)14-31/h1-8,15,20-21,31-32H,9-14H2,(H,28,29)/t20-,21+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human SphK2 using sphingosine as substrate incubated for 50 mins by scintillation counting analysis in presence of [gamma-33P]ATP

ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%