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PubChem AID 2351

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))
BDBM61070
PNG
((Z)-2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b...)
Show SMILES CCOC(=O)C(=Cc1ccc(OC(F)F)cc1)C1=Nn2c(SC1)nnc2-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3
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n/an/a 351n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62401
PNG
(5-(2,5-dichlorophenyl)-N-(2-methoxy-6-methyl-pheny...)
Show SMILES COc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2NO3/c1-11-4-3-5-16(24-2)18(11)22-19(23)17-9-8-15(25-17)13-10-12(20)6-7-14(13)21/h3-10H,1-2H3,(H,22,23)
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n/an/a 9.31E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62398
PNG
(5-(2,5-dichlorophenyl)-N-(2,5-dimethylphenyl)-2-fu...)
Show SMILES Cc1ccc(C)c(NC(=O)c2ccc(o2)-c2cc(Cl)ccc2Cl)c1
Show InChI InChI=1S/C19H15Cl2NO2/c1-11-3-4-12(2)16(9-11)22-19(23)18-8-7-17(24-18)14-10-13(20)5-6-15(14)21/h3-10H,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62403
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-dimethyl-3-methylsul...)
Show SMILES Cc1ccc(c(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl)S(C)(=O)=O
Show InChI InChI=1S/C20H17Cl2NO4S/c1-11-4-9-18(28(3,25)26)12(2)19(11)23-20(24)17-8-7-16(27-17)14-10-13(21)5-6-15(14)22/h4-10H,1-3H3,(H,23,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62405
PNG
(5-(2,5-dichlorophenyl)-N-(2-methyl-1-naphthalenyl)...)
Show SMILES Cc1ccc2ccccc2c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C22H15Cl2NO2/c1-13-6-7-14-4-2-3-5-16(14)21(13)25-22(26)20-11-10-19(27-20)17-12-15(23)8-9-18(17)24/h2-12H,1H3,(H,25,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62391
PNG
(5-(2-chlorophenyl)-N-(2-ethyl-6-methyl-phenyl)-2-f...)
Show SMILES CCc1cccc(C)c1NC(=O)c1ccc(o1)-c1ccccc1Cl
Show InChI InChI=1S/C20H18ClNO2/c1-3-14-8-6-7-13(2)19(14)22-20(23)18-12-11-17(24-18)15-9-4-5-10-16(15)21/h4-12H,3H2,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62394
PNG
(5-(2,5-difluorophenyl)-N-(2,6-dimethylphenyl)-2-fu...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(F)ccc1F
Show InChI InChI=1S/C19H15F2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-10-13(20)6-7-15(14)21/h3-10H,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62223
PNG
(5-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-2-fu...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H15Cl2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-7-6-13(20)10-15(14)21/h3-10H,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62228
PNG
((E)-N-(4-hydroxy-2-isopropyl-5-methyl-phenyl)-3-ph...)
Show SMILES CC(C)c1cc(O)c(C)cc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C19H21NO2/c1-13(2)16-12-18(21)14(3)11-17(16)20-19(22)10-9-15-7-5-4-6-8-15/h4-13,21H,1-3H3,(H,20,22)/b10-9+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62397
PNG
(5-(2,5-dichlorophenyl)-N-(2,4-dimethylphenyl)-2-fu...)
Show SMILES Cc1ccc(NC(=O)c2ccc(o2)-c2cc(Cl)ccc2Cl)c(C)c1
Show InChI InChI=1S/C19H15Cl2NO2/c1-11-3-6-16(12(2)9-11)22-19(23)18-8-7-17(24-18)14-10-13(20)4-5-15(14)21/h3-10H,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62399
PNG
(5-(2,5-dichlorophenyl)-N-(2-methylphenyl)-2-furanc...)
Show SMILES Cc1ccccc1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C18H13Cl2NO2/c1-11-4-2-3-5-15(11)21-18(22)17-9-8-16(23-17)13-10-12(19)6-7-14(13)20/h2-10H,1H3,(H,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62400
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-dimethoxyphenyl)-2-f...)
Show SMILES COc1cccc(OC)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2NO4/c1-24-15-4-3-5-16(25-2)18(15)22-19(23)17-9-8-14(26-17)12-10-11(20)6-7-13(12)21/h3-10H,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62402
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-diisopropylphenyl)-2...)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C23H23Cl2NO2/c1-13(2)16-6-5-7-17(14(3)4)22(16)26-23(27)21-11-10-20(28-21)18-12-15(24)8-9-19(18)25/h5-14H,1-4H3,(H,26,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62404
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-diethylphenyl)-2-fur...)
Show SMILES CCc1cccc(CC)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H19Cl2NO2/c1-3-13-6-5-7-14(4-2)20(13)24-21(25)19-11-10-18(26-19)16-12-15(22)8-9-17(16)23/h5-12H,3-4H2,1-2H3,(H,24,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62407
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-dimethylphenyl)-2-fu...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-10-13(20)6-7-15(14)21/h3-10H,1-2H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM57614
PNG
(1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-phenyl-...)
Show SMILES FC(F)(F)COc1cc(NC(=O)Nc2ccccc2)cc(OCC(F)(F)F)c1
Show InChI InChI=1S/C17H14F6N2O3/c18-16(19,20)9-27-13-6-12(7-14(8-13)28-10-17(21,22)23)25-15(26)24-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,24,25,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62406
PNG
(5-[2,5-bis(chloranyl)phenyl]-N-(2-chloranyl-6-meth...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C18H12Cl3NO2/c1-10-3-2-4-14(21)17(10)22-18(23)16-8-7-15(24-16)12-9-11(19)5-6-13(12)20/h2-9H,1H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62395
PNG
(5-(3-chlorophenyl)-N-(2,6-dimethylphenyl)-2-furami...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H16ClNO2/c1-12-5-3-6-13(2)18(12)21-19(22)17-10-9-16(23-17)14-7-4-8-15(20)11-14/h3-11H,1-2H3,(H,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62396
PNG
(N-(2,6-dimethylphenyl)-5-(4-methyl-3-thienyl)-2-fu...)
Show SMILES Cc1cscc1-c1ccc(o1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C18H17NO2S/c1-11-5-4-6-12(2)17(11)19-18(20)16-8-7-15(21-16)14-10-22-9-13(14)3/h4-10H,1-3H3,(H,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62392
PNG
(5-(2,5-dimethoxyphenyl)-N-(2-ethyl-6-methyl-phenyl...)
Show SMILES CCc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(OC)ccc1OC
Show InChI InChI=1S/C22H23NO4/c1-5-15-8-6-7-14(2)21(15)23-22(24)20-12-11-19(27-20)17-13-16(25-3)9-10-18(17)26-4/h6-13H,5H2,1-4H3,(H,23,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM62393
PNG
(5-(2-ethoxy-5-methoxy-phenyl)-N-(2-ethyl-6-methyl-...)
Show SMILES CCOc1ccc(OC)cc1-c1ccc(o1)C(=O)Nc1c(C)cccc1CC
Show InChI InChI=1S/C23H25NO4/c1-5-16-9-7-8-15(3)22(16)24-23(25)21-13-12-20(28-21)18-14-17(26-4)10-11-19(18)27-6-2/h7-14H,5-6H2,1-4H3,(H,24,25)
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PCBioAssay
n/an/a>2.50E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2SJ1J1Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%