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PubChem AID 1701

Compile data set for download or QSAR
Found 46 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))
BDBM47487
PNG
(2-Amino-4-(3,4-dimethoxy-phenyl)-5,6-dihydro-benzo...)
Show SMILES COc1ccc(cc1OC)-c1c2CCc3ccccc3-c2nc(N)c1C#N
Show InChI InChI=1S/C22H19N3O2/c1-26-18-10-8-14(11-19(18)27-2)20-16-9-7-13-5-3-4-6-15(13)21(16)25-22(24)17(20)12-23/h3-6,8,10-11H,7,9H2,1-2H3,(H2,24,25)
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n/an/an/an/a>4.98E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47506
PNG
(3-(4-Chloro-phenyl)-5-furan-2-yl-1-phenyl-4,5-dihy...)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H15ClN2O/c20-15-10-8-14(9-11-15)17-13-18(19-7-4-12-23-19)22(21-17)16-5-2-1-3-6-16/h1-12,18H,13H2
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n/an/an/an/a>5.53E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47503
PNG
((2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbon...)
Show SMILES CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H28N4O4/c1-17(2)13-20(25(32)33-15-19-11-7-4-8-12-19)29-24(31)22-21(27-16-28-22)23(30)26-14-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3,(H,26,30)(H,27,28)(H,29,31)/t20-/m0/s1
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30891
PNG
(MLS000049147 | N-(2-furanylmethyl)-7-hydroxy-2-oxo...)
Show SMILES Oc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1
Show InChI InChI=1S/C15H11NO5/c17-10-4-3-9-6-12(15(19)21-13(9)7-10)14(18)16-8-11-2-1-5-20-11/h1-7,17H,8H2,(H,16,18)
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n/an/an/an/a 5.05E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM41661
PNG
(4-[3-(4-Chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-N...)
Show SMILES OCCN(CCO)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClN3O4S/c20-16-3-1-15(2-4-16)19-9-10-23(21-19)17-5-7-18(8-6-17)28(26,27)22(11-13-24)12-14-25/h1-8,24-25H,9-14H2
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n/an/an/an/a 3.12E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM41829
PNG
(2,2-Dimethyl-propionic acid 3-(1-methyl-1H-benzoim...)
Show SMILES Cn1c(nc2ccccc12)-c1cc2ccc(OC(=O)C(C)(C)C)cc2oc1=O
Show InChI InChI=1S/C22H20N2O4/c1-22(2,3)21(26)27-14-10-9-13-11-15(20(25)28-18(13)12-14)19-23-16-7-5-6-8-17(16)24(19)4/h5-12H,1-4H3
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n/an/an/an/a 3.35E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47509
PNG
(5-nitro-2-(2-pyrrolidin-1-ylethyl)benzo[de]isoquin...)
Show SMILES [O-][N+](=O)c1cc2C(=O)N(CCN3CCCC3)C(=O)c3cccc(c1)c23
Show InChI InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2
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n/an/an/an/a 3.11E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30721
PNG
(6-chloranyl-4-phenyl-2-piperazin-1-yl-quinazoline ...)
Show SMILES Clc1ccc2nc(nc(-c3ccccc3)c2c1)N1CCNCC1
Show InChI InChI=1S/C18H17ClN4/c19-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)22-18(21-16)23-10-8-20-9-11-23/h1-7,12,20H,8-11H2
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47497
PNG
(3-(4-methoxyphenyl)-2-phenyl-5-thiophen-2-yl-3,4-d...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccccc1)c1cccs1
Show InChI InChI=1S/C20H18N2OS/c1-23-17-11-9-15(10-12-17)19-14-18(20-8-5-13-24-20)21-22(19)16-6-3-2-4-7-16/h2-13,19H,14H2,1H3
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n/an/an/an/a 5.45E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30783
PNG
(2,5-diketo-8-methyl-1-thiazol-2-yl-dipyrido[1,2-e:...)
Show SMILES Cc1ccc2nc3n(-c4nccs4)c(=O)c(cc3c(=O)n2c1)C#N
Show InChI InChI=1S/C16H9N5O2S/c1-9-2-3-12-19-13-11(15(23)20(12)8-9)6-10(7-17)14(22)21(13)16-18-4-5-24-16/h2-6,8H,1H3
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n/an/an/an/a 1.06E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30862
PNG
(1-allyl-2,5-diketo-dipyrido[1,2-d:3',4'-f]pyrimidi...)
Show SMILES C=CCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C15H10N4O2/c1-2-6-19-13-11(8-10(9-16)14(19)20)15(21)18-7-4-3-5-12(18)17-13/h2-5,7-8H,1,6H2
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n/an/an/an/a 2.46E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM37060
PNG
(4-[5-(2-ethoxyphenoxy)pentyl]-3,5-dimethyl-1H-pyra...)
Show SMILES CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C
Show InChI InChI=1S/C18H26N2O2/c1-4-21-17-11-7-8-12-18(17)22-13-9-5-6-10-16-14(2)19-20-15(16)3/h7-8,11-12H,4-6,9-10,13H2,1-3H3,(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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM41685
PNG
(4-[3-(4-bromophenyl)-5-(4-fluorophenyl)-2-pyrazoli...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
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n/an/an/an/a 2.20E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47489
PNG
(2-(3-formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetra...)
Show SMILES CCOC(=O)c1c2CCCCc2sc1-n1c(C)cc(C=O)c1C
Show InChI InChI=1S/C18H21NO3S/c1-4-22-18(21)16-14-7-5-6-8-15(14)23-17(16)19-11(2)9-13(10-20)12(19)3/h9-10H,4-8H2,1-3H3
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47482
PNG
(1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-be...)
Show SMILES Cn1c(SCC(=O)c2ccc3OCOc3c2)nnc1C1COc2ccccc2O1
Show InChI InChI=1S/C20H17N3O5S/c1-23-19(18-9-25-14-4-2-3-5-16(14)28-18)21-22-20(23)29-10-13(24)12-6-7-15-17(8-12)27-11-26-15/h2-8,18H,9-11H2,1H3
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47484
PNG
(1-(2,4-difluorophenyl)-4-(2,3-dimethoxyphenyl)-3-(...)
Show SMILES COc1cccc(C2CN(N=C2c2cccs2)c2ccc(F)cc2F)c1OC
Show InChI InChI=1S/C21H18F2N2O2S/c1-26-18-6-3-5-14(21(18)27-2)15-12-25(17-9-8-13(22)11-16(17)23)24-20(15)19-7-4-10-28-19/h3-11,15H,12H2,1-2H3
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n/an/an/an/a 7.49E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM41669
PNG
(4-[3-(4-chlorophenyl)-2-pyrazolin-1-yl]-N-[3-(dime...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H25ClN4O2S/c1-24(2)14-3-13-22-28(26,27)19-10-8-18(9-11-19)25-15-12-20(23-25)16-4-6-17(21)7-5-16/h4-11,22H,3,12-15H2,1-2H3
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n/an/an/an/a>614n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47492
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
Show InChI InChI=1S/C18H21ClN4O4/c1-4-20-18(26)21-16(24)12(3)27-17(25)14-11(2)22-23(15(14)19)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H2,20,21,24,26)
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47495
PNG
((4,6-dimethylpyrimidin-2-yl)-[(4-morpholinobenzyli...)
Show SMILES Cc1cc(C)nc(N=NCc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C17H21N5O/c1-13-11-14(2)20-17(19-13)21-18-12-15-3-5-16(6-4-15)22-7-9-23-10-8-22/h3-6,11H,7-10,12H2,1-2H3
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47496
PNG
(2-amino-N-ethyl-5-nitro-N-phenyl-benzenesulfonamid...)
Show SMILES CCN(c1ccccc1)S(=O)(=O)c1cc(ccc1N)[N+]([O-])=O
Show InChI InChI=1S/C14H15N3O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)14-10-12(17(18)19)8-9-13(14)15/h3-10H,2,15H2,1H3
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47501
PNG
((2S)-4-methyl-2-[[5-(methylcarbamoyl)-1H-imidazole...)
Show SMILES CNC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H24N4O4/c1-12(2)9-14(19(26)27-10-13-7-5-4-6-8-13)23-18(25)16-15(17(24)20-3)21-11-22-16/h4-8,11-12,14H,9-10H2,1-3H3,(H,20,24)(H,21,22)(H,23,25)/t14-/m0/s1
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n/an/an/an/a 2.20E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47502
PNG
((2S)-2-[[5-(benzylcarbamoyl)-1H-imidazole-4-carbon...)
Show SMILES O=C(OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C28H26N4O4/c33-26(29-17-21-12-6-2-7-13-21)24-25(31-19-30-24)27(34)32-23(16-20-10-4-1-5-11-20)28(35)36-18-22-14-8-3-9-15-22/h1-15,19,23H,16-18H2,(H,29,33)(H,30,31)(H,32,34)/t23-/m0/s1
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n/an/an/an/a>4.98E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47508
PNG
(1-[[(1E)-1-[2,7-bis(oxidanylidene)chromen-3-yliden...)
Show SMILES CC(NNC(N)=S)=c1cc2C=CC(=O)C=c2oc1=O
Show InChI InChI=1S/C12H11N3O3S/c1-6(14-15-12(13)19)9-4-7-2-3-8(16)5-10(7)18-11(9)17/h2-5,14H,1H3,(H3,13,15,19)
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n/an/an/an/a 9.35E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30911
PNG
(7-(2-furoyloxy)-2-keto-chromene-3-carboxylic acid ...)
Show SMILES CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
Show InChI InChI=1S/C17H12O7/c1-2-21-15(18)12-8-10-5-6-11(9-14(10)24-16(12)19)23-17(20)13-4-3-7-22-13/h3-9H,2H2,1H3
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n/an/an/an/a 2.08E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47483
PNG
(2-[2-(2,4-dichlorophenyl)-2-oxidanylidene-ethyl]su...)
Show SMILES CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(Cl)cc2Cl)C(C#N)C1c1ccco1
Show InChI InChI=1S/C21H16Cl2N2O3S/c1-11-19(12(2)26)20(18-4-3-7-28-18)15(9-24)21(25-11)29-10-17(27)14-6-5-13(22)8-16(14)23/h3-8,15,20H,10H2,1-2H3
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM41670
PNG
(1-(2-methylphenyl)-2,5-bis(oxidanylidene)dipyrido[...)
Show SMILES Cc1ccccc1-n1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C19H12N4O2/c1-12-6-2-3-7-15(12)23-17-14(10-13(11-20)18(23)24)19(25)22-9-5-4-8-16(22)21-17/h2-10H,1H3
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n/an/an/an/a 7.88E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47486
PNG
(2-[2,5-Dimethyl-3-(1-methyl-2,4,6-trioxo-tetrahydr...)
Show SMILES CCOC(=O)c1c2CCCCc2sc1-n1c(C)cc(\C=C2/C(=O)NC(=O)N(C)C2=O)c1C
Show InChI InChI=1S/C23H25N3O5S/c1-5-31-22(29)18-15-8-6-7-9-17(15)32-21(18)26-12(2)10-14(13(26)3)11-16-19(27)24-23(30)25(4)20(16)28/h10-11H,5-9H2,1-4H3,(H,24,27,30)/b16-11+
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM41680
PNG
(1-(4-Chloro-phenyl)-5-furan-2-yl-3-thiophen-2-yl-4...)
Show SMILES Clc1ccc(cc1)N1N=C(CC1c1ccco1)c1cccs1
Show InChI InChI=1S/C17H13ClN2OS/c18-12-5-7-13(8-6-12)20-15(16-3-1-9-21-16)11-14(19-20)17-4-2-10-22-17/h1-10,15H,11H2
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n/an/an/an/a 5.98E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47494
PNG
(4-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydro...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccc(C=O)cc1)c1cccs1
Show InChI InChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3
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n/an/an/an/a 1.25E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50096008
PNG
(3-Acetyl-7-hydroxy-chromen-2-one | 3-acetyl-7-hydr...)
Show SMILES CC(=O)c1cc2ccc(O)cc2oc1=O
Show InChI InChI=1S/C11H8O4/c1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h2-5,13H,1H3
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n/an/an/an/a 4.14E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30775
PNG
(2-azanylidene-N-[(4-fluorophenyl)methyl]-5-oxidany...)
Show SMILES Fc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CC3CCCO3)c2=N)cc1
Show InChI InChI=1S/C24H22FN5O3/c25-16-8-6-15(7-9-16)13-27-23(31)18-12-19-22(28-20-5-1-2-10-29(20)24(19)32)30(21(18)26)14-17-4-3-11-33-17/h1-2,5-10,12,17,26H,3-4,11,13-14H2,(H,27,31)
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n/an/an/an/a 2.04E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30784
PNG
(1-(5-methyl-1,2-oxazol-3-yl)-2,5-bis(oxidanylidene...)
Show SMILES Cc1cc(no1)-n1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C16H9N5O3/c1-9-6-13(19-24-9)21-14-11(7-10(8-17)15(21)22)16(23)20-5-3-2-4-12(20)18-14/h2-7H,1H3
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n/an/an/an/a 1.01E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47485
PNG
(1-(3-methylphenyl)-2,5-bis(oxidanylidene)dipyrido[...)
Show SMILES Cc1cccc(c1)-n1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C19H12N4O2/c1-12-5-4-6-14(9-12)23-17-15(10-13(11-20)18(23)24)19(25)22-8-3-2-7-16(22)21-17/h2-10H,1H3
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n/an/an/an/a 8.75E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47490
PNG
(2-[2,5-dimethyl-3-[(2,4,6-triketohexahydropyrimidi...)
Show SMILES CCOC(=O)c1c2CCCCc2sc1-n1c(C)cc(C=C2C(=O)NC(=O)NC2=O)c1C
Show InChI InChI=1S/C22H23N3O5S/c1-4-30-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(29)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,29)
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47491
PNG
(2-(3-formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetra...)
Show SMILES COC(=O)c1c2CCCCc2sc1-n1c(C)cc(C=O)c1C
Show InChI InChI=1S/C17H19NO3S/c1-10-8-12(9-19)11(2)18(10)16-15(17(20)21-3)13-6-4-5-7-14(13)22-16/h8-9H,4-7H2,1-3H3
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
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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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47499
PNG
(1-[(Z)-2-(4-chlorophenyl)ethenyl]-9H-pyrido[3,4-b]...)
Show SMILES Clc1ccc(\C=C/c2nccc3c4ccccc4[nH]c23)cc1
Show InChI InChI=1S/C19H13ClN2/c20-14-8-5-13(6-9-14)7-10-18-19-16(11-12-21-18)15-3-1-2-4-17(15)22-19/h1-12,22H/b10-7-
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n/an/an/an/a 2.18E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47504
PNG
((2S)-2-[[5-(methylcarbamoyl)-1H-imidazole-4-carbon...)
Show SMILES CNC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C22H22N4O4/c1-23-20(27)18-19(25-14-24-18)21(28)26-17(12-15-8-4-2-5-9-15)22(29)30-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,23,27)(H,24,25)(H,26,28)/t17-/m0/s1
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n/an/an/an/a 3.13E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47505
PNG
(2-hydroxy-3,5-di(propan-2-yl)benzoic acid [2-[[(2-...)
Show SMILES CC(C)c1cc(C(C)C)c(O)c(c1)C(=O)OCC(=O)NC(=O)NCc1ccco1
Show InChI InChI=1S/C21H26N2O6/c1-12(2)14-8-16(13(3)4)19(25)17(9-14)20(26)29-11-18(24)23-21(27)22-10-15-6-5-7-28-15/h5-9,12-13,25H,10-11H2,1-4H3,(H2,22,23,24,27)
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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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47507
PNG
(4-[2-(6-ethoxy-2-quinolinyl)ethenyl]-N,N-dipropyla...)
Show SMILES CCCN(CCC)c1ccc(C=Cc2ccc3cc(OCC)ccc3n2)cc1
Show InChI InChI=1S/C25H30N2O/c1-4-17-27(18-5-2)23-13-8-20(9-14-23)7-11-22-12-10-21-19-24(28-6-3)15-16-25(21)26-22/h7-16,19H,4-6,17-18H2,1-3H3
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n/an/an/an/a>5.53E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30661
PNG
(2-Imino-1-isopropyl-10-oxo-1,10-dihydro-2H-1,9,10a...)
Show SMILES CC(C)n1c2nc3ccccn3c(=O)c2cc(C(=O)NCCc2ccccc2)c1=N
Show InChI InChI=1S/C23H23N5O2/c1-15(2)28-20(24)17(22(29)25-12-11-16-8-4-3-5-9-16)14-18-21(28)26-19-10-6-7-13-27(19)23(18)30/h3-10,13-15,24H,11-12H2,1-2H3,(H,25,29)
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n/an/an/an/a 1.59E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM30985
PNG
(MLS000107096 | SMR000111468 | [3-(1-methylbenzimid...)
Show SMILES CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
Show InChI InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
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n/an/an/an/a>4.98E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM44985
PNG
((5Z)-5-[[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrroly...)
Show SMILES C\N=C1\S\C(=C/c2cc(C)n(c2C)-c2ccccc2F)C(=O)N1C
Show InChI InChI=1S/C18H18FN3OS/c1-11-9-13(10-16-17(23)21(4)18(20-3)24-16)12(2)22(11)15-8-6-5-7-14(15)19/h5-10H,1-4H3/b16-10-,20-18+
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n/an/an/an/a 1.18E+3n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47488
PNG
((3E)-3-[amino(mercapto)methylene]chromene-2,7-quin...)
Show SMILES N\C(S)=c1\cc2C=CC(=O)C=c2oc1=O
Show InChI InChI=1S/C10H7NO3S/c11-9(15)7-3-5-1-2-6(12)4-8(5)14-10(7)13/h1-4,15H,11H2/b9-7+
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n/an/an/an/a 5.29E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47500
PNG
(1-(2-chlorophenyl)-2,5-bis(oxidanylidene)dipyrido[...)
Show SMILES Clc1ccccc1-n1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C18H9ClN4O2/c19-13-5-1-2-6-14(13)23-16-12(9-11(10-20)17(23)24)18(25)22-8-4-3-7-15(22)21-16/h1-9H
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n/an/an/an/a 1.04E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM47498
PNG
(2-(2-formyl-1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzo...)
Show SMILES O=Cc1cccn1-c1sc2CCCCc2c1C#N
Show InChI InChI=1S/C14H12N2OS/c15-8-12-11-5-1-2-6-13(11)18-14(12)16-7-3-4-10(16)9-17/h3-4,7,9H,1-2,5-6H2
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n/an/an/an/a>4.98E+4n/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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2VM49PS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%