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Compile Data Set for Download or QSAR

Found 12 hits from 500 University Drive   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50017018
PNG
(CHEMBL3183090)
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
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4.30n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Competitive inhibition of C-terminal His6-tagged human recombinant SphK1 expressed in baculovirus-infected Sf9 cells using sphingosine as substrate


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 (SPHK1)


(Homo sapiens (Human))
BDBM50443385
PNG
(SAFINGOL | 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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3.00E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Competitive 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 (SPHK1)


(Homo sapiens (Human))
BDBM50017017
PNG
(CHEMBL3287037)
Show SMILES Oc1ccc(CCNC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(Cl)cc2)cc1O
Show InChI InChI=1S/C25H28ClNO3/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17-18,28-29H,7-9,11-15H2,(H,27,30)
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3.10E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant SphK1 using sphingosine and ATP as substrate by ADP-Quest kinase assay


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 types 2 (SphK2)


(Homo sapiens (Human))
BDBM50017017
PNG
(CHEMBL3287037)
Show SMILES Oc1ccc(CCNC(=O)C23CC4CC(C2)CC(C4)(C3)c2ccc(Cl)cc2)cc1O
Show InChI InChI=1S/C25H28ClNO3/c26-20-4-2-19(3-5-20)24-11-17-9-18(12-24)14-25(13-17,15-24)23(30)27-8-7-16-1-6-21(28)22(29)10-16/h1-6,10,17-18,28-29H,7-9,11-15H2,(H,27,30)
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4.20E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant SphK2 using sphingosine and ATP as substrate by ADP-Quest kinase assay


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 types 2 (SphK2)


(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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4.30E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate


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 (SPHK1)


(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
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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KEGG
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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 types 2 (SphK2)


(Homo sapiens (Human))
BDBM50393642
PNG
(CHEMBL2158685)
Show SMILES Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2
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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9.80E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant SphK2 assessed as NBD-S1P formation using NBD-Sph as substrate by HPLC analysis


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 types 2 (SphK2)


(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
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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1.20E+4n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (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 types 2 (SphK2)


(Homo sapiens (Human))
BDBM50393641
PNG
(CHEMBL2158686)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COC)cc1
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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2.70E+4n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (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 (SPHK1)


(Homo sapiens (Human))
BDBM50017015
PNG
(CHEMBL3287035)
Show SMILES Cl.CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(N)=N
Show InChI InChI=1S/C19H39N3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21;/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22);1H/b15-14+;/t17-,18+;/m1./s1
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n/an/a 40n/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 types 2 (SphK2)


(Homo sapiens (Human))
BDBM50017015
PNG
(CHEMBL3287035)
Show SMILES Cl.CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC(N)=N
Show InChI InChI=1S/C19H39N3O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)17(16-23)22-19(20)21;/h14-15,17-18,23-24H,2-13,16H2,1H3,(H4,20,21,22);1H/b15-14+;/t17-,18+;/m1./s1
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n/an/a 300n/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (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 types 2 (SphK2)


(Homo sapiens (Human))
BDBM50443389
PNG
(CHEMBL2376441)
Show SMILES CCCCCc1ccc(\C=C\[C@H](O)[C@@H](CO)NC)cc1
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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n/an/a 1.00E+4n/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Competitive inhibition of V5-His-tagged human SphK2 expressed in HEK293 cells assessed as S1P production using sphingosine and [gamma-32P]ATP as subs...


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