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Compile Data Set for Download or QSAR

Found 217 hits with Last Name = 'frank' and Initial = 'b'   
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 (SPHK1)


(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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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


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



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(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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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50299323
PNG
((S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide ...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1 |r|
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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(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



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
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 |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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9.80E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438114
PNG
(CHEMBL2409758)
Show SMILES CCCCc1ccc(\C=C\[C@H](O)[C@@H](CO)NC)cc1 |r|
Show InChI InChI=1S/C16H25NO2/c1-3-4-5-13-6-8-14(9-7-13)10-11-16(19)15(12-18)17-2/h6-11,15-19H,3-5,12H2,1-2H3/b11-10+/t15-,16+/m1/s1
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1.00E+4n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50299323
PNG
((S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide ...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1 |r|
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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3.10E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50438114
PNG
(CHEMBL2409758)
Show SMILES CCCCc1ccc(\C=C\[C@H](O)[C@@H](CO)NC)cc1 |r|
Show InChI InChI=1S/C16H25NO2/c1-3-4-5-13-6-8-14(9-7-13)10-11-16(19)15(12-18)17-2/h6-11,15-19H,3-5,12H2,1-2H3/b11-10+/t15-,16+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438142
PNG
(CHEMBL2409847)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-16-3-6-20(21(25)11-16)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
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n/an/a 3n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438157
PNG
(CHEMBL2409850)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2cc(ccc2F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H25F4N3O2S/c25-21-6-3-16(24(26,27)28)11-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1
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n/an/a 3n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438167
PNG
(CHEMBL2409849)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(cc2F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H25F4N3O2S/c25-21-11-16(24(26,27)28)3-6-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1
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n/an/a 4n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438161
PNG
(CHEMBL2409848)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2cccc(c2F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H25F4N3O2S/c25-22-19(2-1-3-20(22)24(26,27)28)21-14-34-23(30-21)29-16-6-4-15(5-7-16)8-10-31-11-9-18(33)12-17(31)13-32/h1-7,14,17-18,32-33H,8-13H2,(H,29,30)/t17-,18+/m1/s1
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n/an/a 5n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438126
PNG
(CHEMBL2407197)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)C23CC4CC(CC(C4)C2)C3)cc1 |r,TLB:24:25:23.22.28:29,THB:24:23:25.30.26:29,26:25:22:28.27.29,26:27:24.25.30:22|
Show InChI InChI=1S/C27H37N3O2S/c31-16-23-12-24(32)6-8-30(23)7-5-18-1-3-22(4-2-18)28-26-29-25(17-33-26)27-13-19-9-20(14-27)11-21(10-19)15-27/h1-4,17,19-21,23-24,31-32H,5-16H2,(H,28,29)/t19?,20?,21?,23-,24+,27?/m1/s1
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n/an/a 5n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438163
PNG
(CHEMBL2409886)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-3-1-2-17(12-18)22-15-33-23(29-22)28-19-6-4-16(5-7-19)8-10-30-11-9-21(32)13-20(30)14-31/h1-7,12,15,20-21,31-32H,8-11,13-14H2,(H,28,29)/t20-,21+/m1/s1
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n/an/a 5n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438168
PNG
(CHEMBL2409889)
Show SMILES Cc1ccc(cc1)-c1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1 |r|
Show InChI InChI=1S/C24H29N3O2S/c1-17-2-6-19(7-3-17)23-16-30-24(26-23)25-20-8-4-18(5-9-20)10-12-27-13-11-22(29)14-21(27)15-28/h2-9,16,21-22,28-29H,10-15H2,1H3,(H,25,26)/t21-,22+/m1/s1
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n/an/a 7n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438165
PNG
(CHEMBL2409888)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C23H26ClN3O2S/c24-18-5-3-17(4-6-18)22-15-30-23(26-22)25-19-7-1-16(2-8-19)9-11-27-12-10-21(29)13-20(27)14-28/h1-8,15,20-21,28-29H,9-14H2,(H,25,26)/t20-,21+/m1/s1
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n/an/a 8n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438158
PNG
(CHEMBL2407198)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)C2CCCCC2)cc1 |r|
Show InChI InChI=1S/C23H33N3O2S/c27-15-20-14-21(28)11-13-26(20)12-10-17-6-8-19(9-7-17)24-23-25-22(16-29-23)18-4-2-1-3-5-18/h6-9,16,18,20-21,27-28H,1-5,10-15H2,(H,24,25)/t20-,21+/m1/s1
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n/an/a 10n/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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438154
PNG
(CHEMBL2409884)
Show SMILES Cc1cccc(c1)-c1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1 |r|
Show InChI InChI=1S/C24H29N3O2S/c1-17-3-2-4-19(13-17)23-16-30-24(26-23)25-20-7-5-18(6-8-20)9-11-27-12-10-22(29)14-21(27)15-28/h2-8,13,16,21-22,28-29H,9-12,14-15H2,1H3,(H,25,26)/t21-,22+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438155
PNG
(CHEMBL2409881)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccccc2Cl)cc1 |r|
Show InChI InChI=1S/C23H26ClN3O2S/c24-21-4-2-1-3-20(21)22-15-30-23(26-22)25-17-7-5-16(6-8-17)9-11-27-12-10-19(29)13-18(27)14-28/h1-8,15,18-19,28-29H,9-14H2,(H,25,26)/t18-,19+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens (Human))
BDBM50373826
PNG
(CHEMBL256470)
Show SMILES C[C@@H](CN1CCN(CC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ncnc2c(C)csc12
Show InChI InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay


Bioorg Med Chem Lett 18: 1037-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.024
BindingDB Entry DOI: 10.7270/Q2JQ11W8
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441338
PNG
(CHEMBL2431751 | US9394263, 2)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1


(Mus musculus)
BDBM50438142
PNG
(CHEMBL2409847)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-16-3-6-20(21(25)11-16)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse SphK1


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50438167
PNG
(CHEMBL2409849)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(cc2F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H25F4N3O2S/c25-21-11-16(24(26,27)28)3-6-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(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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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438164
PNG
(CHEMBL2409883)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2cccc(Cl)c2)cc1 |r|
Show InChI InChI=1S/C23H26ClN3O2S/c24-18-3-1-2-17(12-18)22-15-30-23(26-22)25-19-6-4-16(5-7-19)8-10-27-11-9-21(29)13-20(27)14-28/h1-7,12,15,20-21,28-29H,8-11,13-14H2,(H,25,26)/t20-,21+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438162
PNG
(CHEMBL2409880)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccccc2F)cc1 |r|
Show InChI InChI=1S/C23H26FN3O2S/c24-21-4-2-1-3-20(21)22-15-30-23(26-22)25-17-7-5-16(6-8-17)9-11-27-12-10-19(29)13-18(27)14-28/h1-8,15,18-19,28-29H,9-14H2,(H,25,26)/t18-,19+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438132
PNG
(CHEMBL2409865)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(Cl)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438153
PNG
(CHEMBL2409861)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc3ccccc3c2)cc1 |r|
Show InChI InChI=1S/C27H29N3O2S/c31-17-24-16-25(32)12-14-30(24)13-11-19-5-9-23(10-6-19)28-27-29-26(18-33-27)22-8-7-20-3-1-2-4-21(20)15-22/h1-10,15,18,24-25,31-32H,11-14,16-17H2,(H,28,29)/t24-,25+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441356
PNG
(CHEMBL2431768)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438169
PNG
(CHEMBL2409870)
Show SMILES OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(cs2)-c2ccc(Cl)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-20-8-5-16(10-21(20)25)22-14-31-23(27-22)26-17-6-3-15(4-7-17)2-1-9-28-12-19(30)11-18(28)13-29/h3-8,10,14,18-19,29-30H,1-2,9,11-13H2,(H,26,27)/t18-,19+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438152
PNG
(CHEMBL2409890)
Show SMILES COc1ccc(cc1)-c1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1 |r|
Show InChI InChI=1S/C24H29N3O3S/c1-30-22-8-4-18(5-9-22)23-16-31-24(26-23)25-19-6-2-17(3-7-19)10-12-27-13-11-21(29)14-20(27)15-28/h2-9,16,20-21,28-29H,10-15H2,1H3,(H,25,26)/t20-,21+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438160
PNG
(CHEMBL2409868)
Show SMILES OC[C@H]1C[C@@H](O)CN1CCCc1ccc(Nc2nc(cs2)-c2ccc(Cl)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-20-8-5-16(10-21(20)25)22-14-31-23(27-22)26-17-6-3-15(4-7-17)2-1-9-28-12-19(30)11-18(28)13-29/h3-8,10,14,18-19,29-30H,1-2,9,11-13H2,(H,26,27)/t18-,19-/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens (Human))
BDBM50373827
PNG
(CHEMBL270865)
Show SMILES C[C@@H](CN1CCN(CC1)S(=O)(=O)c1cccc(Cl)c1)Nc1ncnc2c(C)csc12
Show InChI InChI=1S/C20H24ClN5O2S2/c1-14-12-29-19-18(14)22-13-23-20(19)24-15(2)11-25-6-8-26(9-7-25)30(27,28)17-5-3-4-16(21)10-17/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,22,23,24)/t15-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at LPA2 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay


Bioorg Med Chem Lett 18: 1037-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.024
BindingDB Entry DOI: 10.7270/Q2JQ11W8
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441334
PNG
(CHEMBL2431755 | CHEMBL2436227)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)|
Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50373831
PNG
(CHEMBL272087)
Show SMILES COc1cc(OC)cc(c1)C(=O)N(CCCc1ccccc1)Cc1ccc(Oc2ccccc2C(O)=O)cc1
Show InChI InChI=1S/C32H31NO6/c1-37-27-19-25(20-28(21-27)38-2)31(34)33(18-8-11-23-9-4-3-5-10-23)22-24-14-16-26(17-15-24)39-30-13-7-6-12-29(30)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36)
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n/an/a 40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at LPA3 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay


Bioorg Med Chem Lett 18: 1037-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.024
BindingDB Entry DOI: 10.7270/Q2JQ11W8
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50438142
PNG
(CHEMBL2409847)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C23H25Cl2N3O2S/c24-16-3-6-20(21(25)11-16)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50438161
PNG
(CHEMBL2409848)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2cccc(c2F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H25F4N3O2S/c25-22-19(2-1-3-20(22)24(26,27)28)21-14-34-23(30-21)29-16-6-4-15(5-7-16)8-10-31-11-9-18(33)12-17(31)13-32/h1-7,14,17-18,32-33H,8-13H2,(H,29,30)/t17-,18+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441345
PNG
(CHEMBL2431762)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C27H30BrN3O3/c1-4-22(29-2)26(32)30-23-13-9-17-7-5-6-8-24(17)31(27(23)33)16-21-20-12-11-19(28)15-18(20)10-14-25(21)34-3/h5-8,10-12,14-15,22-23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t22-,23-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50373818
PNG
(CHEMBL404575)
Show SMILES CC(OC(=O)Nc1c(C)noc1-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H18N2O3/c1-13-17(18(24-21-13)16-11-7-4-8-12-16)20-19(22)23-14(2)15-9-5-3-6-10-15/h3-12,14H,1-2H3,(H,20,22)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at LPA1 expressed in RH7777 cells with Gi4-protein and aequorin by calcium mobilization assay


Bioorg Med Chem Lett 18: 1037-41 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.024
BindingDB Entry DOI: 10.7270/Q2JQ11W8
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438149
PNG
(CHEMBL2409885)
Show SMILES COc1cccc(c1)-c1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1 |r|
Show InChI InChI=1S/C24H29N3O3S/c1-30-22-4-2-3-18(13-22)23-16-31-24(26-23)25-19-7-5-17(6-8-19)9-11-27-12-10-21(29)14-20(27)15-28/h2-8,13,16,20-21,28-29H,9-12,14-15H2,1H3,(H,25,26)/t20-,21+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase types 2 (SphK2)


(Homo sapiens (Human))
BDBM50438157
PNG
(CHEMBL2409850)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2cc(ccc2F)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C24H25F4N3O2S/c25-21-6-3-16(24(26,27)28)11-20(21)22-14-34-23(30-22)29-17-4-1-15(2-5-17)7-9-31-10-8-19(33)12-18(31)13-32/h1-6,11,14,18-19,32-33H,7-10,12-13H2,(H,29,30)/t18-,19+/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441341
PNG
(CHEMBL2431766 | US9394263, 1g)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC11CCOCC1 |r|
Show InChI InChI=1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Mus musculus)
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 70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse SphK1


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438135
PNG
(CHEMBL2409892)
Show SMILES CCCCc1csc(Nc2ccc(CCN3CC[C@H](O)C[C@@H]3CO)cc2)n1 |r|
Show InChI InChI=1S/C21H31N3O2S/c1-2-3-4-18-15-27-21(23-18)22-17-7-5-16(6-8-17)9-11-24-12-10-20(26)13-19(24)14-25/h5-8,15,19-20,25-26H,2-4,9-14H2,1H3,(H,22,23)/t19-,20+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438150
PNG
(CHEMBL2409879)
Show SMILES OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(cs2)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C23H27N3O2S/c27-15-20-14-21(28)11-13-26(20)12-10-17-6-8-19(9-7-17)24-23-25-22(16-29-23)18-4-2-1-3-5-18/h1-9,16,20-21,27-28H,10-15H2,(H,24,25)/t20-,21+/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438159
PNG
(CHEMBL2409877)
Show SMILES OC[C@H]1CCCCN1CCc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 |r|
Show InChI InChI=1S/C23H26ClN3OS/c24-19-8-6-18(7-9-19)22-16-29-23(26-22)25-20-10-4-17(5-11-20)12-14-27-13-2-1-3-21(27)15-28/h4-11,16,21,28H,1-3,12-15H2,(H,25,26)/t21-/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50438133
PNG
(CHEMBL2409859)
Show SMILES OC[C@H]1CCCCN1CCc1ccc(Nc2nc(cs2)-c2ccc3ccccc3c2)cc1 |r|
Show InChI InChI=1S/C27H29N3OS/c31-18-25-7-3-4-15-30(25)16-14-20-8-12-24(13-9-20)28-27-29-26(19-32-27)23-11-10-21-5-1-2-6-22(21)17-23/h1-2,5-6,8-13,17,19,25,31H,3-4,7,14-16,18H2,(H,28,29)/t25-/m1/s1
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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


Bioorg Med Chem Lett 23: 4608-16 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.030
BindingDB Entry DOI: 10.7270/Q2736SB3
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441343
PNG
(CHEMBL2431764 | US9611224, Example 61)
Show SMILES CCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r|
Show InChI InChI=1S/C27H30BrN3O3/c1-4-29-17(2)26(32)30-23-13-9-18-7-5-6-8-24(18)31(27(23)33)16-22-21-12-11-20(28)15-19(21)10-14-25(22)34-3/h5-8,10-12,14-15,17,23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t17-,23-/m0/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 56: 7772-87 (2013)


Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5
More data for this
Ligand-Target Pair
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