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PubChem AID 463118

Compile data set for download or QSAR
Found 6 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))
BDBM75602
PNG
(2,6-dibromo-3-[2-(2,4-dichlorophenoxy)ethoxy]pyrid...)
Show SMILES Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
Show InChI InChI=1S/C13H9Br2Cl2NO2/c14-12-4-3-11(13(15)18-12)20-6-5-19-10-2-1-8(16)7-9(10)17/h1-4,7H,5-6H2
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2XG9PMK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM75606
PNG
(2-chloro-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-(fluo...)
Show SMILES FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
Show InChI InChI=1S/C14H11Cl3FNO2/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-18)19-14(13)17/h1-4,7H,5-6,8H2
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2XG9PMK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM75601
PNG
(6-methyl-2-nitro-3-[2-(2,4,6-trichlorophenoxy)etho...)
Show SMILES Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H11Cl3N2O4/c1-8-2-3-12(14(18-8)19(20)21)22-4-5-23-13-10(16)6-9(15)7-11(13)17/h2-3,6-7H,4-5H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2XG9PMK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM75603
PNG
((5Z)-5-[[1-(2,6-difluorobenzyl)-2,5-dimethyl-pyrro...)
Show SMILES CON1C(=O)\C(S\C1=N/C)=C\c1cc(C)n(Cc2c(F)cccc2F)c1C
Show InChI InChI=1S/C19H19F2N3O2S/c1-11-8-13(9-17-18(25)24(26-4)19(22-3)27-17)12(2)23(11)10-14-15(20)6-5-7-16(14)21/h5-9H,10H2,1-4H3/b17-9-,22-19-
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n/an/an/an/a 113n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2XG9PMK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM75604
PNG
(2-bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl...)
Show SMILES Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
Show InChI InChI=1S/C14H12BrCl2NO2/c1-9-2-4-13(14(15)18-9)20-7-6-19-12-5-3-10(16)8-11(12)17/h2-5,8H,6-7H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2XG9PMK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47493
PNG
(3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl-2-nitro...)
Show SMILES Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H12Cl2N2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(15)8-11(12)16/h2-5,8H,6-7H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2XG9PMK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%