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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Sphingosine kinase 2' and Ligand = 'BDBM50443388'   
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 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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Article
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1.30E+3n/an/an/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of recombinant SK2 (unknown origin) expressed in Sf9 insect cells using D-erythro-sphingosine as substrate measured in presence of [gamma3...


J Med Chem 62: 3658-3676 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00162
BindingDB Entry DOI: 10.7270/Q2QV3QZ4
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of SphK2 (unknown origin)


Bioorg Med Chem Lett 25: 4956-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.041
BindingDB Entry DOI: 10.7270/Q28G8NHJ
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiolabeled products using 10 uM sphingosine and 10 uM gamma[32P]ATP by liq...


J Med Chem 58: 1879-99 (2015)


Article DOI: 10.1021/jm501760d
BindingDB Entry DOI: 10.7270/Q2PK0HV3
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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US Patent
1.30E+3n/an/an/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
SLR080811, prepared as the HCl salt, was tested first at recombinant SphK1 and SphK2 using a broken cell assay.


US Patent US9688668 (2017)


BindingDB Entry DOI: 10.7270/Q29K48C1
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00304
BindingDB Entry DOI: 10.7270/Q22B90ZN
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
UniProtKB/SwissProt

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US Patent
5.50E+4n/an/an/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, r...


US Patent US9688668 (2017)


BindingDB Entry DOI: 10.7270/Q29K48C1
More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens (Human))
BDBM50443388
PNG
(CHEMBL3086782 | US9688668, SLR080811)
Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCCN1C(N)=N |r|
Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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US Patent
5.50E+4n/an/an/an/an/an/an/an/a



University of Virginia Patent Foundation

US Patent


Assay Description
SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, r...


US Patent US9688668 (2017)


BindingDB Entry DOI: 10.7270/Q29K48C1
More data for this
Ligand-Target Pair