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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 2' and Ligand = 'BDBM50065628'   
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 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Ono Pharmaceutical Co.

Curated by ChEMBL


Assay Description
Antagonist activity at S1P2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 1479-82 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.029
BindingDB Entry DOI: 10.7270/Q2D79D3G
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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US Patent
n/an/a 11n/an/an/an/an/an/a



Arroyo BioSciences, LLC

US Patent


Assay Description
I. Master Stock SolutionUnless specified otherwise, the sample compounds were diluted in 100% anhydrous DMSO including all dilutions. The compounds w...


US Patent US9663511 (2017)


BindingDB Entry DOI: 10.7270/Q2930W97
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at S1P2 (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01066
BindingDB Entry DOI: 10.7270/Q2VM4H5J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 20n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P2 receptor


J Med Chem 61: 9811-9840 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00294
BindingDB Entry DOI: 10.7270/Q2XK8J7N
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Rattus norvegicus (Rat))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 20n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL)

Curated by ChEMBL


Assay Description
Antagonist activity at rat S1P2 receptor


J Med Chem 61: 9811-9840 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00294
BindingDB Entry DOI: 10.7270/Q2XK8J7N
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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Article
PubMed
n/an/a 58n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32...


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.010
BindingDB Entry DOI: 10.7270/Q2S18523
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 67n/an/an/an/an/an/a



Washington University

Curated by ChEMBL


Assay Description
Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method


Bioorg Med Chem 27: 3619-3631 (2019)


Article DOI: 10.1016/j.bmc.2019.06.047
BindingDB Entry DOI: 10.7270/Q24M97ZX
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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n/an/a 69n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01571
BindingDB Entry DOI: 10.7270/Q25H7MBX
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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Article
PubMed
n/an/an/an/an/a 0.161n/an/an/a


TBA

Assay Description
Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant measured for 60 secs by surface plasmon resonance assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113775
BindingDB Entry DOI: 10.7270/Q26M3BPX
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))
BDBM50065628
PNG
(CHEMBL1368758 | US9663511, Compound JTE013)
Show SMILES CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
Show InChI InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
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Article
PubMed
n/an/an/a 1.96E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113923
BindingDB Entry DOI: 10.7270/Q2TH8RPB
More data for this
Ligand-Target Pair