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Compile Data Set for Download or QSAR

Found 239 hits Enz. Inhib. hit(s) with Target = 'Sphingosine kinase 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
Show InChI InChI=1/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-/s2
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3.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liqu...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens)
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
Show InChI InChI=1/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-/s2
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4n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens)
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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50041978
PNG
(CHEMBL3134157)
Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
Show InChI InChI=1/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-/s2
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4.30n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of His6 tagged human SphK1 expressed in Sf21 cells using FITC-sphingosine as substrate preincubated for 90 mins prior substrate addition b...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens)
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
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


TBA



Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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
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



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50077147
PNG
(CHEMBL3416846)
Show SMILES Cl.CCCCCCCCc1ccc(cc1)-c1noc(C[C@@H]2CCCN2C(N)=N)n1
Show InChI InChI=1/C22H33N5O/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24)/t19-/s2
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48n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liqu...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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
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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50n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343831
PNG
((S)-1-(4-(7-(Cyclohexylmethoxy)heptyl)benzoyl)pyrr...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
Show InChI InChI=1S/C26H41N3O2/c27-25(28)24-13-9-18-29(24)26(30)23-16-14-21(15-17-23)10-5-2-1-3-8-19-31-20-22-11-6-4-7-12-22/h14-17,22,24H,1-13,18-20H2,(H3,27,28)/t24-/m0/s1
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75n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343827
PNG
(CHEMBL1774569 | N-(1-Carbamimidoylcyclopropyl)-11-...)
Show SMILES NC(=N)C1(CC1)NC(=O)CCCCCCCCCCOCC1CCCCC1
Show InChI InChI=1S/C22H41N3O2/c23-21(24)22(15-16-22)25-20(26)14-10-5-3-1-2-4-6-11-17-27-18-19-12-8-7-9-13-19/h19H,1-18H2,(H3,23,24)(H,25,26)
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95n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343832
PNG
((S)-1-(4-(9-cyclohexylnonyl)benzoyl)pyrrolidine-2-...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1
Show InChI InChI=1S/C27H43N3O/c28-26(29)25-16-11-21-30(25)27(31)24-19-17-23(18-20-24)15-8-5-3-1-2-4-7-12-22-13-9-6-10-14-22/h17-20,22,25H,1-16,21H2,(H3,28,29)/t25-/m0/s1
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99n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343821
PNG
(1-Carbamimidoyl-N-(10-(cyclohexylmethoxy)decyl)cyc...)
Show SMILES NC(=N)C1(CC1)C(=O)NCCCCCCCCCCOCC1CCCCC1
Show InChI InChI=1S/C22H41N3O2/c23-20(24)22(14-15-22)21(26)25-16-10-5-3-1-2-4-6-11-17-27-18-19-12-8-7-9-13-19/h19H,1-18H2,(H3,23,24)(H,25,26)
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110n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343836
PNG
((S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)thiazol-2...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1nc(cs1)-c1cccc(CCC2CCCCC2)c1
Show InChI InChI=1S/C29H34N4OS/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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110n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343829
PNG
((S)-1-(4-Dodecylbenzoyl)pyrrolidine-2-carboximidam...)
Show SMILES CCCCCCCCCCCCc1ccc(cc1)C(=O)N1CCC[C@H]1C(N)=N
Show InChI InChI=1S/C24H39N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)24(28)27-19-12-14-22(27)23(25)26/h15-18,22H,2-14,19H2,1H3,(H3,25,26)/t22-/m0/s1
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130n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343829
PNG
((S)-1-(4-Dodecylbenzoyl)pyrrolidine-2-carboximidam...)
Show SMILES CCCCCCCCCCCCc1ccc(cc1)C(=O)N1CCC[C@H]1C(N)=N
Show InChI InChI=1S/C24H39N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)24(28)27-19-12-14-22(27)23(25)26/h15-18,22H,2-14,19H2,1H3,(H3,25,26)/t22-/m0/s1
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130n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liqu...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343823
PNG
(CHEMBL1774565 | N-(1-Carbamimidoylcyclopropyl)-4-(...)
Show SMILES NC(=N)C1(CC1)NC(=O)c1ccc(CCCCCCCOCC2CCCCC2)cc1
Show InChI InChI=1S/C25H39N3O2/c26-24(27)25(16-17-25)28-23(29)22-14-12-20(13-15-22)9-5-2-1-3-8-18-30-19-21-10-6-4-7-11-21/h12-15,21H,1-11,16-19H2,(H3,26,27)(H,28,29)
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130n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343833
PNG
((S)-1-(11-(Cyclohexylmethoxy)undecanoyl)pyrrolidin...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)CCCCCCCCCCOCC1CCCCC1
Show InChI InChI=1S/C23H43N3O2/c24-23(25)21-15-12-17-26(21)22(27)16-10-5-3-1-2-4-6-11-18-28-19-20-13-8-7-9-14-20/h20-21H,1-19H2,(H3,24,25)/t21-/m0/s1
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130n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343824
PNG
(CHEMBL1774566 | N-(1-Carbamimidoylcyclopropyl)-4-(...)
Show SMILES NC(=N)C1(CC1)NC(=O)c1ccc(CCCCCCCOCC2CCCC2)cc1
Show InChI InChI=1S/C24H37N3O2/c25-23(26)24(15-16-24)27-22(28)21-13-11-19(12-14-21)8-4-2-1-3-7-17-29-18-20-9-5-6-10-20/h11-14,20H,1-10,15-18H2,(H3,25,26)(H,27,28)
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170n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50438113
PNG
(CHEMBL1092481)
Show SMILES CCCCCCCCCCCCc1ccc(cc1)C(=O)NC1(CC1)C(N)=N
Show InChI InChI=1S/C23H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(27)26-23(17-18-23)22(24)25/h13-16H,2-12,17-18H2,1H3,(H3,24,25)(H,26,27)
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200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343818
PNG
(1-Carbamimidoyl-N-(4-(7-(cyclohexylmethoxy)heptyl)...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCCOCC2CCCCC2)cc1
Show InChI InChI=1S/C25H39N3O2/c26-23(27)25(16-17-25)24(29)28-22-14-12-20(13-15-22)9-5-2-1-3-8-18-30-19-21-10-6-4-7-11-21/h12-15,21H,1-11,16-19H2,(H3,26,27)(H,28,29)
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240n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343817
PNG
(1-Carbamimidoyl-N-(4-(6-(cyclohexylmethoxy)hexyl)p...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCOCC2CCCCC2)cc1
Show InChI InChI=1S/C24H37N3O2/c25-22(26)24(15-16-24)23(28)27-21-13-11-19(12-14-21)8-4-1-2-7-17-29-18-20-9-5-3-6-10-20/h11-14,20H,1-10,15-18H2,(H3,25,26)(H,27,28)
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390n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343822
PNG
(1-carbamimidoyl-N-(10-(cyclopentylmethoxy)decyl)cy...)
Show SMILES NC(=N)C1(CC1)C(=O)NCCCCCCCCCCOCC1CCCC1
Show InChI InChI=1S/C21H39N3O2/c22-19(23)21(13-14-21)20(25)24-15-9-5-3-1-2-4-6-10-16-26-17-18-11-7-8-12-18/h18H,1-17H2,(H3,22,23)(H,24,25)
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450n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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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500n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1


(Homo sapiens)
BDBM50343815
PNG
(1-Carbamimidoyl-N-(4-(9-phenylnonyl)phenyl)cyclopr...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCCCCc2ccccc2)cc1
Show InChI InChI=1S/C26H35N3O/c27-24(28)26(19-20-26)25(30)29-23-17-15-22(16-18-23)14-8-5-3-1-2-4-7-11-21-12-9-6-10-13-21/h6,9-10,12-13,15-18H,1-5,7-8,11,14,19-20H2,(H3,27,28)(H,29,30)
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500n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343819
PNG
(1-Carbamimidoyl-N-(4-(8-(cyclohexylmethoxy)octyl)p...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCCCOCC2CCCCC2)cc1
Show InChI InChI=1S/C26H41N3O2/c27-24(28)26(17-18-26)25(30)29-23-15-13-21(14-16-23)10-6-3-1-2-4-9-19-31-20-22-11-7-5-8-12-22/h13-16,22H,1-12,17-20H2,(H3,27,28)(H,29,30)
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800n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50443388
PNG
(CHEMBL3086782)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N
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)


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50269039
PNG
((S)-tert-Butyl-1-hydroxy-3-oxooctadec-4-yn-2-ylcar...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C(C=O)=NC(=O)OC(C)(C)C
Show InChI InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h19H,5-18H2,1-4H3
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1.00E+3n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50331854
PNG
(CHEMBL1241832 | N'-((2-hydroxynaphthalen-1-yl)meth...)
Show SMILES Oc1ccc2ccccc2c1C=NNC(=O)c1cc(n[nH]1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C25H18N4O2/c30-24-12-11-17-6-3-4-8-20(17)21(24)15-26-29-25(31)23-14-22(27-28-23)19-10-9-16-5-1-2-7-18(16)13-19/h1-15,30H,(H,27,28)(H,29,31)
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1.06E+3n/an/an/an/an/an/an/an/a



Pennsylvania State University College of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant sphingosine kinase 1 using D-erythro-sphingosine as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343825
PNG
(4-(7-Butoxyheptyl)-N-(1-carbamimidoylcyclopropyl)b...)
Show SMILES CCCCOCCCCCCCc1ccc(cc1)C(=O)NC1(CC1)C(N)=N
Show InChI InChI=1S/C22H35N3O2/c1-2-3-16-27-17-8-6-4-5-7-9-18-10-12-19(13-11-18)20(26)25-22(14-15-22)21(23)24/h10-13H,2-9,14-17H2,1H3,(H3,23,24)(H,25,26)
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1.30E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343816
PNG
(1-carbamimidoyl-N-(4-(8-phenyloctyl)phenyl)cyclopr...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCCCc2ccccc2)cc1
Show InChI InChI=1S/C25H33N3O/c26-23(27)25(18-19-25)24(29)28-22-16-14-21(15-17-22)13-7-4-2-1-3-6-10-20-11-8-5-9-12-20/h5,8-9,11-12,14-17H,1-4,6-7,10,13,18-19H2,(H3,26,27)(H,28,29)
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1.30E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50331855
PNG
(CHEMBL1289102 | N'-(1-(3,4-dimethoxyphenyl)ethylid...)
Show SMILES COc1ccc(cc1)-c1cc([nH]n1)C(=O)NN=C(C)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H22N4O4/c1-13(15-7-10-19(28-3)20(11-15)29-4)22-25-21(26)18-12-17(23-24-18)14-5-8-16(27-2)9-6-14/h5-12H,1-4H3,(H,23,24)(H,25,26)
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1.33E+3n/an/an/an/an/an/an/an/a



Pennsylvania State University College of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant sphingosine kinase 1 using D-erythro-sphingosine as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50299323
PNG
((S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide ...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
Show InChI InChI=1S/C18H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(22)17(19)13-14-21/h9-12,17,21H,2-8,13-14,19H2,1H3,(H,20,22)/t17-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50299323
PNG
((S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide ...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
Show InChI InChI=1S/C18H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(22)17(19)13-14-21/h9-12,17,21H,2-8,13-14,19H2,1H3,(H,20,22)/t17-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of SPHK1


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50299323
PNG
((S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide ...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1
Show InChI InChI=1S/C18H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(22)17(19)13-14-21/h9-12,17,21H,2-8,13-14,19H2,1H3,(H,20,22)/t17-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343820
PNG
(CHEMBL1774562 | N-(4-(7-((Adamantan-1-ylmethoxy)he...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCCOCC23CC4CC(CC(C4)C2)C3)cc1
Show InChI InChI=1S/C29H43N3O2/c30-26(31)29(11-12-29)27(33)32-25-9-7-21(8-10-25)6-4-2-1-3-5-13-34-20-28-17-22-14-23(18-28)16-24(15-22)19-28/h7-10,22-24H,1-6,11-20H2,(H3,30,31)(H,32,33)
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1.50E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343828
PNG
(CHEMBL1774570 | N-(1-Carbamimidoylcyclobutyl)-4-do...)
Show SMILES CCCCCCCCCCCCc1ccc(cc1)C(=O)NC1(CCC1)C(N)=N
Show InChI InChI=1S/C24H39N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-16-21(17-15-20)22(28)27-24(23(25)26)18-12-19-24/h14-17H,2-13,18-19H2,1H3,(H3,25,26)(H,27,28)
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1.60E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343834
PNG
((S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)-1H-imida...)
Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1nc(c[nH]1)-c1cccc(CCC2CCCCC2)c1
Show InChI InChI=1S/C29H35N5O/c30-27(31)26-10-5-17-34(26)29(35)23-15-13-22(14-16-23)28-32-19-25(33-28)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)(H,32,33)/t26-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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)


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50268986
PNG
((S)-tert-Butyl-4-hexadec-2-ynoyl-2,2-dimethyloxazo...)
Show SMILES CCCCCCCCCCCCCC#CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)22-21-30-26(5,6)27(22)24(29)31-25(2,3)4/h22H,7-18,21H2,1-6H3/t22-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343826
PNG
(CHEMBL1774568 | N-(1-carbamimidoylcyclopropyl)-4-(...)
Show SMILES CCCCCCCCCCCOc1ccc(cc1)C(=O)NC1(CC1)C(N)=N
Show InChI InChI=1S/C22H35N3O2/c1-2-3-4-5-6-7-8-9-10-17-27-19-13-11-18(12-14-19)20(26)25-22(15-16-22)21(23)24/h11-14H,2-10,15-17H2,1H3,(H3,23,24)(H,25,26)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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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5.00E+3n/an/an/an/an/an/an/an/a



500 University Drive

Curated by ChEMBL


Assay Description
Inhibition of SphK1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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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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)


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343814
PNG
(CHEMBL1774556 | N-(4-(7-(Benzyloxy)heptyl)phenyl)-...)
Show SMILES NC(=N)C1(CC1)C(=O)Nc1ccc(CCCCCCCOCc2ccccc2)cc1
Show InChI InChI=1S/C25H33N3O2/c26-23(27)25(16-17-25)24(29)28-22-14-12-20(13-15-22)9-5-2-1-3-8-18-30-19-21-10-6-4-7-11-21/h4,6-7,10-15H,1-3,5,8-9,16-19H2,(H3,26,27)(H,28,29)
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5.00E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343812
PNG
(1-Carbamimidoyl-N-hexadecylcyclopropanecarboxamide...)
Show SMILES CCCCCCCCCCCCCCCCNC(=O)C1(CC1)C(N)=N
Show InChI InChI=1S/C21H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(25)21(16-17-21)19(22)23/h2-18H2,1H3,(H3,22,23)(H,24,25)
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5.40E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
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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6.00E+3n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of EGFP-fused human SPHK1 expressed in CHO cells using D-erythro-sphingosine as substrate by Michaelis-Menten plot


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343811
PNG
(1-Carbamimidoyl-N-tetradecylcyclopropanecarboxamid...)
Show SMILES CCCCCCCCCCCCCCNC(=O)C1(CC1)C(N)=N
Show InChI InChI=1S/C19H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(23)19(14-15-19)17(20)21/h2-16H2,1H3,(H3,20,21)(H,22,23)
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6.00E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50343813
PNG
(1-Carbamimidoyl-N-octadecylcyclopropanecarboxamide...)
Show SMILES CCCCCCCCCCCCCCCCCCNC(=O)C1(CC1)C(N)=N
Show InChI InChI=1S/C23H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(27)23(18-19-23)21(24)25/h2-20H2,1H3,(H3,24,25)(H,26,27)
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9.00E+3n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cells


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


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



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liqu...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens)
BDBM50077146
PNG
(CHEMBL3416840)
Show SMILES Cl.CCCCCCCCc1ccc(cc1)-c1nc(no1)[C@@H]1CCCN1C(N)=N
Show InChI InChI=1/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)20-24-19(25-27-20)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/s2
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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 expressed in Sf9 cells assessed as radiolabeled products using 5 uM sphingosine and 10 uM gamma[32P]ATP by liqu...


Citation and Details
More data for this
Ligand-Target Pair
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