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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50003103   
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 1


(Homo sapiens (Human))
BDBM50467024
PNG
(CHEMBL4280697)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(C(=O)OC)c(Cl)c2)C(=O)N1c1ccccc1C
Show InChI InChI=1S/C22H21ClN2O3S/c1-4-11-24-22-25(18-8-6-5-7-14(18)2)20(26)19(29-22)13-15-9-10-16(17(23)12-15)21(27)28-3/h5-10,12-13H,4,11H2,1-3H3/b19-13-,24-22-
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n/an/a 2.5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50316768
PNG
((Z,Z)-5-[3-Chloro-4-((2S)-2,3-dihydroxy-propoxy)-b...)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C |r|
Show InChI InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1
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CHEMBL
MCE
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50467023
PNG
(CHEMBL4287514)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)NCCO)C(=O)N1c1ccccc1C
Show InChI InChI=1S/C23H25N3O3S/c1-3-12-25-23-26(19-7-5-4-6-16(19)2)22(29)20(30-23)15-17-8-10-18(11-9-17)21(28)24-13-14-27/h4-11,15,27H,3,12-14H2,1-2H3,(H,24,28)/b20-15-,25-23-
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n/an/a 100n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50467022
PNG
(CHEMBL4292022)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)OCCO)C(=O)N1c1ccccc1C
Show InChI InChI=1S/C23H24N2O4S/c1-3-12-24-23-25(19-7-5-4-6-16(19)2)21(27)20(30-23)15-17-8-10-18(11-9-17)22(28)29-14-13-26/h4-11,15,26H,3,12-14H2,1-2H3/b20-15-,24-23-
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n/an/a 126n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50467025
PNG
(CHEMBL4288608)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)OC)C(=O)N1c1ccccc1C
Show InChI InChI=1S/C22H22N2O3S/c1-4-13-23-22-24(18-8-6-5-7-15(18)2)20(25)19(28-22)14-16-9-11-17(12-10-16)21(26)27-3/h5-12,14H,4,13H2,1-3H3/b19-14-,23-22-
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n/an/a 316n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50467026
PNG
(CHEMBL4285254)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(O)=O)C(=O)N1c1ccccc1O
Show InChI InChI=1S/C20H18N2O4S/c1-2-11-21-20-22(15-5-3-4-6-16(15)23)18(24)17(27-20)12-13-7-9-14(10-8-13)19(25)26/h3-10,12,23H,2,11H2,1H3,(H,25,26)/b17-12-,21-20-
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n/an/a<1.00E+3n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50467027
PNG
(CHEMBL4292445)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(=O)OCc2oc(=O)oc2C)C(=O)N1c1ccccc1O
Show InChI InChI=1S/C25H22N2O7S/c1-3-12-26-24-27(18-6-4-5-7-19(18)28)22(29)21(35-24)13-16-8-10-17(11-9-16)23(30)32-14-20-15(2)33-25(31)34-20/h4-11,13,28H,3,12,14H2,1-2H3/b21-13-,26-24-
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n/an/a<1.00E+3n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50467021
PNG
(CHEMBL4284144)
Show SMILES CCC\N=C1/S\C(=C/c2ccc(cc2)C(O)=O)C(=O)N1c1ccccc1C
Show InChI InChI=1S/C21H20N2O3S/c1-3-12-22-21-23(17-7-5-4-6-14(17)2)19(24)18(27-21)13-15-8-10-16(11-9-15)20(25)26/h4-11,13H,3,12H2,1-2H3,(H,25,26)/b18-13-,22-21-
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University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay


Bioorg Med Chem Lett 28: 3255-3259 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.044
BindingDB Entry DOI: 10.7270/Q2BG2RPC
More data for this
Ligand-Target Pair