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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'graham' and Initial = 'ja'   
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
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600 -52.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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3.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of recombinant human C-terminal His-tagged SphK1 expressed in baculovirus infected Sf21 cells using varying concentrations of ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60 -47.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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18 -43.8n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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30 -42.5n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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80 -40.1n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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350 -36.5n/an/an/an/an/a7.522



Vertex Pharmaceuticals (Europe) Limited



Assay Description
The kinase activity was determined by incubation of enzyme and its substrate, and test compound, in the presence ATP/[gamma-32P] ATP. After incubatio...


Nat Med 10: 262-7 (2004)


Article DOI: 10.1038/nm1003
BindingDB Entry DOI: 10.7270/Q25M63ZF
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


TBA

Assay Description
Inhibition of recombinant SphK2 (unknown origin) using sphingosine as substrate by [gamma32P]-ATP based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556206
PNG
(CHEMBL4748833)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(\C=N\c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1
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6.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human Flag-tagged SphK2 transfected in HEK293 cells using d-erythro-sphingosine as substrate by [gamma32P]-ATP based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
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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9.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged full length SphK2 expressed in baculovirus infected Sf9 cells using C17-sphingosine as substrat...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


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


TBA

Assay Description
Inhibition of recombinant SphK2 (unknown origin) using sphingosine as substrate incubated for 15 to 20 mins by [gamma32P]-ATP based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 1


(Homo sapiens (Human))
BDBM50556206
PNG
(CHEMBL4748833)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1cccc(\C=N\c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1
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2.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human Flag-tagged SphK1 transfected in HEK293 cells using d-erythro-sphingosine as substrate by [gamma32P]-ATP based assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556210
PNG
(CHEMBL4759664)
Show SMILES Cl.Cn1cc(cn1)-c1cn(Cc2ccc(cc2)-c2noc(C[C@@H]3CCCN3C(N)=N)n2)nn1 |r|
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n/an/a 234n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556217
PNG
(CHEMBL4784819)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc(Cn2cc(nn2)C2CC2)cc1 |r|
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n/an/a 248n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556215
PNG
(CHEMBL4746451)
Show SMILES Cl.CCCCc1cn(Cc2ccc(cc2)-c2noc(n2)[C@@H]2CCCN2C(N)=N)nn1 |r|
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n/an/a 254n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556218
PNG
(CHEMBL4753468)
Show SMILES Cl.NC(=N)C1(CC1)c1nc(no1)-c1ccc(Cn2cc(nn2)-c2ccccc2)cc1
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n/an/a 261n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556213
PNG
(CHEMBL4740722)
Show SMILES Cl.COc1ccc(cc1)-c1cn(Cc2ccc(cc2)-c2noc(n2)[C@@H]2CCCN2C(N)=N)nn1 |r|
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n/an/a 266n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556219
PNG
(CHEMBL4798501)
Show SMILES Cl.Cn1cc(cn1)-c1cn(Cc2ccc(cc2)-c2noc(n2)C2(CC2)C(N)=N)nn1
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n/an/a 269n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50266426
PNG
(CHEMBL4076808)
Show SMILES Cl.[H][C@@]1(Cc2nc(no2)-c2ccc(Nc3nc(cs3)-c3cccc(c3)C(F)(F)F)cc2)CCCN1C(N)=N |r|
Show InChI InChI=1S/C24H22F3N7OS.ClH/c25-24(26,27)16-4-1-3-15(11-16)19-13-36-23(31-19)30-17-8-6-14(7-9-17)21-32-20(35-33-21)12-18-5-2-10-34(18)22(28)29;/h1,3-4,6-9,11,13,18H,2,5,10,12H2,(H3,28,29)(H,30,31);1H/t18-;/m0./s1
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n/an/a 280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556211
PNG
(CHEMBL4786788)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc(Cn2cc(nn2)-c2ccc(cc2)C(F)(F)F)cc1 |r|
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n/an/a 359n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556216
PNG
(CHEMBL4754272)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc(Cn2cc(nn2)-c2ccc(F)cc2)cc1 |r|
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n/an/a 391n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556207
PNG
(CHEMBL4790566)
Show SMILES Cl.NC(=N)N1CCC[C@H]1Cc1nc(no1)-c1ccc(Cn2cc(nn2)-c2ccccc2)cc1 |r|
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n/an/a 396n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556208
PNG
(CHEMBL4758134)
Show SMILES Cl.NC(=N)N1CCC[C@H]1Cc1nc(no1)-c1ccc(Cn2cc(nn2)-c2ccccn2)cc1 |r|
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 452n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556209
PNG
(CHEMBL4788185)
Show SMILES Cl.COc1ccc(cc1)-c1cn(Cc2ccc(cc2)-c2noc(C[C@@H]3CCCN3C(N)=N)n2)nn1 |r|
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 640n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556214
PNG
(CHEMBL4795313)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc(Cn2cc(nn2)-c2cccs2)cc1 |r|
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 687n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556220
PNG
(CHEMBL4740413)
Show SMILES Cl.NC(=N)C1(CC1)c1nc(no1)-c1ccc(Cn2cc(nn2)C2CC2)cc1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 717n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50556212
PNG
(CHEMBL4744487)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc(Cn2cc(nn2)-c2ccccn2)cc1 |r|
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 909n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingos...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112713
BindingDB Entry DOI: 10.7270/Q27W6GWG
More data for this
Ligand-Target Pair