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PubMed code 26780304

Compile data set for download or QSAR
Found 22 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))		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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 4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin) using 5 uM of sphingosine as substrate

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50343835
PNG
((S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)oxazol-2-...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1nc(co1)-c1cccc(CCC2CCCCC2)c1 |r|
Show InChI InChI=1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1
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 47n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50139650
PNG
(CHEMBL3546834 | US9688668, 50)
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-/m1/s1
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 1.30E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SK2 (unknown origin) expressed in Sf9 cells assessed as [33P]S1P formation using D-erythro sphingosine as substrate and gam...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50343835
PNG
((S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)oxazol-2-...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1nc(co1)-c1cccc(CCC2CCCCC2)c1 |r|
Show InChI InChI=1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1
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 4.20E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
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



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SK2 (unknown origin) using sphingosine as substrate and gamma[32P]ATP by Lineweaver-Burk plot analysis

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50139649
PNG
(CHEMBL3764617)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\C=N\c1ccccc1NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3/b28-19+
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 6.90E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human SK2 using D-erythro sphingosine as substrate and gamma[33P]ATP by Lineweaver-Burk plot analysis

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50312869
PNG
(4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...)
Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)
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 7.90E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50393642
PNG
(CHEMBL2158685)
Show SMILES Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2 |TLB:14:9:26:15.13.12,14:13:8.9.10:26,THB:16:13:8:10.11.26,16:13:8.9.10:26,12:13:8:10.11.26,12:11:8:15.14.13|
Show InChI InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)
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 1.00E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50139650
PNG
(CHEMBL3546834 | US9688668, 50)
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-/m1/s1
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 1.30E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant SK1 (unknown origin) expressed in Sf9 cells assessed as [33P]S1P formation using D-erythro sphingosine as substrate and gam...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50312869
PNG
(4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...)
Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)
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 1.60E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50139649
PNG
(CHEMBL3764617)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\C=N\c1ccccc1NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3/b28-19+
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 2.70E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human SK1 using D-erythro sphingosine as substrate and gamma[33P]ATP by Lineweaver-Burk plot analysis

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		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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n/an/a 3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin) using 3 uM of sphingosine as substrate

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50139648
PNG
(CHEMBL3763321)
Show SMILES OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-1-4-17(11-18)22-15-33-23(29-22)28-19-8-6-16(7-9-19)3-2-10-30-13-21(32)12-20(30)14-31/h1,4-9,11,15,20-21,31-32H,2-3,10,12-14H2,(H,28,29)/t20-,21+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		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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n/an/a 28n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gam...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50139648
PNG
(CHEMBL3763321)
Show SMILES OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-1-4-17(11-18)22-15-33-23(29-22)28-19-8-6-16(7-9-19)3-2-10-30-13-21(32)12-20(30)14-31/h1,4-9,11,15,20-21,31-32H,2-3,10,12-14H2,(H,28,29)/t20-,21+/m1/s1
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n/an/a 148n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		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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n/an/a 387n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of ...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50139652
PNG
(CHEMBL3764032)
Show SMILES Oc1ccc(Nc2nnc(o2)-c2ccc(I)cc2)cc1
Show InChI InChI=1S/C14H10IN3O2/c15-10-3-1-9(2-4-10)13-17-18-14(20-13)16-11-5-7-12(19)8-6-11/h1-8,19H,(H,16,18)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gam...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50139651
PNG
(CHEMBL3763496)
Show SMILES Clc1ccc(cc1)-c1nnc(NCc2ccncc2)o1
Show InChI InChI=1S/C14H11ClN4O/c15-12-3-1-11(2-4-12)13-18-19-14(20-13)17-9-10-5-7-16-8-6-10/h1-8H,9H2,(H,17,19)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of ...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50139651
PNG
(CHEMBL3763496)
Show SMILES Clc1ccc(cc1)-c1nnc(NCc2ccncc2)o1
Show InChI InChI=1S/C14H11ClN4O/c15-12-3-1-11(2-4-12)13-18-19-14(20-13)17-9-10-5-7-16-8-6-10/h1-8H,9H2,(H,17,19)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gam...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		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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n/an/a>1.00E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK2 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))		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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n/an/a 1.70E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of SK1 (unknown origin)

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))		BDBM50139652
PNG
(CHEMBL3764032)
Show SMILES Oc1ccc(Nc2nnc(o2)-c2ccc(I)cc2)cc1
Show InChI InChI=1S/C14H10IN3O2/c15-10-3-1-9(2-4-10)13-17-18-14(20-13)16-11-5-7-12(19)8-6-11/h1-8,19H,(H,16,18)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of ...

J Med Chem 59: 965-84 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01439
BindingDB Entry DOI: 10.7270/Q2WW7KJH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%