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PubChem AID 872

Compile data set for download or QSAR
Found 59 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 2


(Homo sapiens (human))
BDBM41701
PNG
(3-(benzenesulfonyl)propanoic acid [2-[2,5-dimethyl...)
Show SMILES Cc1cc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C24H25NO5S/c1-18-15-22(19(2)25(18)16-20-9-5-3-6-10-20)23(26)17-30-24(27)13-14-31(28,29)21-11-7-4-8-12-21/h3-12,15H,13-14,16-17H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41648
PNG
(1-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C19H20N2O3/c1-13-10-16(17(22)12-21-18(23)8-9-19(21)24)14(2)20(13)11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3
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n/an/an/an/a 1.20E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41712
PNG
(4-[[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-...)
Show SMILES CNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
Show InChI InChI=1S/C25H29N3O2/c1-18-14-23(19(2)28(18)16-20-8-6-5-7-9-20)24(29)17-27(4)15-21-10-12-22(13-11-21)25(30)26-3/h5-14H,15-17H2,1-4H3,(H,26,30)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41713
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[2-furfury...)
Show SMILES CN(CC(=O)c1cc(C)n(Cc2ccccc2)c1C)Cc1ccco1
Show InChI InChI=1S/C21H24N2O2/c1-16-12-20(17(2)23(16)13-18-8-5-4-6-9-18)21(24)15-22(3)14-19-10-7-11-25-19/h4-12H,13-15H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41714
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[(2-keto-2...)
Show SMILES CN(CC(=O)N1CCOCC1)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C22H29N3O3/c1-17-13-20(18(2)25(17)14-19-7-5-4-6-8-19)21(26)15-23(3)16-22(27)24-9-11-28-12-10-24/h4-8,13H,9-12,14-16H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41722
PNG
(2-hydroxy-2-phenyl-acetic acid [2-(1-benzyl-2,5-di...)
Show SMILES Cc1cc(C(=O)COC(=O)C(O)c2ccccc2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C23H23NO4/c1-16-13-20(17(2)24(16)14-18-9-5-3-6-10-18)21(25)15-28-23(27)22(26)19-11-7-4-8-12-19/h3-13,22,26H,14-15H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41745
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES COCCNC(=O)CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H29N3O3/c1-16-12-19(17(2)24(16)13-18-8-6-5-7-9-18)20(25)14-23(3)15-21(26)22-10-11-27-4/h5-9,12H,10-11,13-15H2,1-4H3,(H,22,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41695
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-(1H-1,2,4-...)
Show SMILES Cc1cc(C(=O)CSc2nnc[nH]2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C17H18N4OS/c1-12-8-15(16(22)10-23-17-18-11-19-20-17)13(2)21(12)9-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3,(H,18,19,20)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41699
PNG
(2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetic acid [2...)
Show SMILES Cc1cc(C(=O)COC(=O)CSc2nc(C)cc(C)n2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C23H25N3O3S/c1-15-10-16(2)25-23(24-15)30-14-22(28)29-13-21(27)20-11-17(3)26(18(20)4)12-19-8-6-5-7-9-19/h5-11H,12-14H2,1-4H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41707
PNG
(3'-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES Cc1cc(C(=O)CN2C(=O)NC3(CCOc4ccccc34)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C26H25N3O4/c1-17-14-20(18(2)28(17)15-19-8-4-3-5-9-19)22(30)16-29-24(31)26(27-25(29)32)12-13-33-23-11-7-6-10-21(23)26/h3-11,14H,12-13,15-16H2,1-2H3,(H,27,32)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41724
PNG
(2-(2,5-diketo-4,4-dimethyl-imidazolidin-1-yl)aceti...)
Show SMILES Cc1cc(C(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C22H25N3O5/c1-14-10-17(15(2)24(14)11-16-8-6-5-7-9-16)18(26)13-30-19(27)12-25-20(28)22(3,4)23-21(25)29/h5-10H,11-13H2,1-4H3,(H,23,29)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41725
PNG
(2-(4,4-diethyl-2,5-diketo-imidazolidin-1-yl)acetic...)
Show SMILES CCC1(CC)NC(=O)N(CC(=O)OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)C1=O
Show InChI InChI=1S/C24H29N3O5/c1-5-24(6-2)22(30)27(23(31)25-24)14-21(29)32-15-20(28)19-12-16(3)26(17(19)4)13-18-10-8-7-9-11-18/h7-12H,5-6,13-15H2,1-4H3,(H,25,31)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41727
PNG
(5-methyl-2-furancarboxylic acid [2-[2,5-dimethyl-1...)
Show SMILES Cc1ccc(o1)C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H21NO4/c1-14-11-18(16(3)22(14)12-17-7-5-4-6-8-17)19(23)13-25-21(24)20-10-9-15(2)26-20/h4-11H,12-13H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41732
PNG
(1-benzyl-2,5-dimethyl-pyrrole-3-carboxylic acid | ...)
Show SMILES Cc1cc(C(O)=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41693
PNG
(3'-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethy...)
Show SMILES Cc1cc(C(=O)CN2C(=O)NC3(CCc4ccccc34)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C26H25N3O3/c1-17-14-21(18(2)28(17)15-19-8-4-3-5-9-19)23(30)16-29-24(31)26(27-25(29)32)13-12-20-10-6-7-11-22(20)26/h3-11,14H,12-13,15-16H2,1-2H3,(H,27,32)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41697
PNG
(1-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES CN1C(=O)N(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)C(=O)C1=O
Show InChI InChI=1S/C19H19N3O4/c1-12-9-15(13(2)21(12)10-14-7-5-4-6-8-14)16(23)11-22-18(25)17(24)20(3)19(22)26/h4-9H,10-11H2,1-3H3
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n/an/an/an/a 2.23E+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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41700
PNG
(2-(2-keto-1,3-benzoxazol-3-yl)acetic acid [2-(1-be...)
Show SMILES Cc1cc(C(=O)COC(=O)Cn2c3ccccc3oc2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C24H22N2O5/c1-16-12-19(17(2)25(16)13-18-8-4-3-5-9-18)21(27)15-30-23(28)14-26-20-10-6-7-11-22(20)31-24(26)29/h3-12H,13-15H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41718
PNG
(3,5-dimethyl-4-isoxazolecarboxylic acid [2-[2,5-di...)
Show SMILES Cc1cc(C(=O)COC(=O)c2c(C)noc2C)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C21H22N2O4/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(24)12-26-21(25)20-14(2)22-27-16(20)4/h5-10H,11-12H2,1-4H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41719
PNG
(1-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-(4-...)
Show SMILES CC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
Show InChI InChI=1S/C23H23NO3/c1-16-13-22(17(2)24(16)14-19-7-5-4-6-8-19)23(26)15-27-21-11-9-20(10-12-21)18(3)25/h4-13H,14-15H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41720
PNG
(1-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-(3-...)
Show SMILES CC(=O)c1cccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
Show InChI InChI=1S/C23H23NO3/c1-16-12-22(17(2)24(16)14-19-8-5-4-6-9-19)23(26)15-27-21-11-7-10-20(13-21)18(3)25/h4-13H,14-15H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41726
PNG
(5-keto-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b]t...)
Show SMILES Cc1cc(C(=O)COC(=O)C2CSC3(C)CCC(=O)N23)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C23H26N2O4S/c1-15-11-18(16(2)24(15)12-17-7-5-4-6-8-17)20(26)13-29-22(28)19-14-30-23(3)10-9-21(27)25(19)23/h4-8,11,19H,9-10,12-14H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41730
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES CCNC(=O)CN(CC)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H29N3O2/c1-5-22-21(26)15-23(6-2)14-20(25)19-12-16(3)24(17(19)4)13-18-10-8-7-9-11-18/h7-12H,5-6,13-15H2,1-4H3,(H,22,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41738
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES CCCNC(=O)CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H29N3O2/c1-5-11-22-21(26)15-23(4)14-20(25)19-12-16(2)24(17(19)3)13-18-9-7-6-8-10-18/h6-10,12H,5,11,13-15H2,1-4H3,(H,22,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41741
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-(2-pyrimid...)
Show SMILES Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C19H19N3OS/c1-14-11-17(18(23)13-24-19-20-9-6-10-21-19)15(2)22(14)12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41746
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[(1-tert-b...)
Show SMILES Cc1cc(C(=O)CSc2nnnn2C(C)(C)C)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C20H25N5OS/c1-14-11-17(15(2)24(14)12-16-9-7-6-8-10-16)18(26)13-27-19-21-22-23-25(19)20(3,4)5/h6-11H,12-13H2,1-5H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41690
PNG
(N-[4-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
Show InChI InChI=1S/C23H24N2O3/c1-16-13-22(17(2)25(16)14-19-7-5-4-6-8-19)23(27)15-28-21-11-9-20(10-12-21)24-18(3)26/h4-13H,14-15H2,1-3H3,(H,24,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41691
PNG
(2-(4-ketoquinazolin-3-yl)acetic acid [2-(1-benzyl-...)
Show SMILES Cc1cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C25H23N3O4/c1-17-12-21(18(2)28(17)13-19-8-4-3-5-9-19)23(29)15-32-24(30)14-27-16-26-22-11-7-6-10-20(22)25(27)31/h3-12,16H,13-15H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41694
PNG
(N-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoet...)
Show SMILES CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
Show InChI InChI=1S/C23H24N2O2S/c1-16-13-22(17(2)25(16)14-19-7-5-4-6-8-19)23(27)15-28-21-11-9-20(10-12-21)24-18(3)26/h4-13H,14-15H2,1-3H3,(H,24,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41704
PNG
(3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrro...)
Show SMILES Cc1cc(C(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)n1Cc1cccs1
Show InChI InChI=1S/C23H23N3O3S/c1-15-11-19(16(2)25(15)13-18-9-6-10-30-18)21(27)14-26-22(28)20(24-23(26)29)12-17-7-4-3-5-8-17/h3-11,20H,12-14H2,1-2H3,(H,24,29)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41716
PNG
(2-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES COc1ccc(C(N)=O)c(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
Show InChI InChI=1S/C23H24N2O4/c1-15-11-20(16(2)25(15)13-17-7-5-4-6-8-17)21(26)14-29-22-12-18(28-3)9-10-19(22)23(24)27/h4-12H,13-14H2,1-3H3,(H2,24,27)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41728
PNG
(1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-py...)
Show SMILES Cc1cc(C(=O)CN2C(=O)N(Cc3ccccc3)C(=O)C2=O)c(C)n1Cc1ccc(F)cc1
Show InChI InChI=1S/C25H22FN3O4/c1-16-12-21(17(2)27(16)13-19-8-10-20(26)11-9-19)22(30)15-29-24(32)23(31)28(25(29)33)14-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41737
PNG
(3-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)Cn2cnc3c4ccccc4oc3c2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C25H21N3O3/c1-16-12-20(17(2)28(16)13-18-8-4-3-5-9-18)21(29)14-27-15-26-23-19-10-6-7-11-22(19)31-24(23)25(27)30/h3-12,15H,13-14H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41739
PNG
(2,4-dimethyl-5-thiazolecarboxylic acid [2-[2,5-dim...)
Show SMILES Cc1nc(C)c(s1)C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H22N2O3S/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(24)12-26-21(25)20-14(2)22-16(4)27-20/h5-10H,11-12H2,1-4H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41702
PNG
(2-(1,3-diketo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl...)
Show SMILES Cc1cc(C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C25H28N2O5/c1-16-12-21(17(2)26(16)13-18-8-4-3-5-9-18)22(28)15-32-23(29)14-27-24(30)19-10-6-7-11-20(19)25(27)31/h3-5,8-9,12,19-20H,6-7,10-11,13-15H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41723
PNG
(1-benzyl-2,5-dimethyl-pyrrole-3-carboxylic acid et...)
Show SMILES CCOC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C16H19NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41731
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES CN(CC(=O)NC(C)(C)C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C22H31N3O2/c1-16-12-19(17(2)25(16)13-18-10-8-7-9-11-18)20(26)14-24(6)15-21(27)23-22(3,4)5/h7-12H,13-15H2,1-6H3,(H,23,27)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41744
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[4-(2-furo...)
Show SMILES Cc1cc(C(=O)CN2CCN(CC2)C(=O)c2ccco2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C24H27N3O3/c1-18-15-21(19(2)27(18)16-20-7-4-3-5-8-20)22(28)17-25-10-12-26(13-11-25)24(29)23-9-6-14-30-23/h3-9,14-15H,10-13,16-17H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41692
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[(1-methyl...)
Show SMILES Cc1cc(C(=O)CSc2nnnn2C)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C17H19N5OS/c1-12-9-15(16(23)11-24-17-18-19-20-21(17)3)13(2)22(12)10-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41696
PNG
(7-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C22H23N5O3/c1-14-10-17(15(2)27(14)11-16-8-6-5-7-9-16)18(28)12-26-13-23-20-19(26)21(29)25(4)22(30)24(20)3/h5-10,13H,11-12H2,1-4H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41698
PNG
(1-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)Cn2cc(ccc2=O)C(F)(F)F)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C21H19F3N2O2/c1-14-10-18(15(2)26(14)11-16-6-4-3-5-7-16)19(27)13-25-12-17(21(22,23)24)8-9-20(25)28/h3-10,12H,11,13H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41708
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[(5-cyclop...)
Show SMILES Cc1cc(C(=O)CSc2nnc(C3CC3)n2C)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C21H24N4OS/c1-14-11-18(15(2)25(14)12-16-7-5-4-6-8-16)19(26)13-27-21-23-22-20(24(21)3)17-9-10-17/h4-8,11,17H,9-10,12-13H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41710
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES CN(CC(=O)NC1CC1)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H27N3O2/c1-15-11-19(16(2)24(15)12-17-7-5-4-6-8-17)20(25)13-23(3)14-21(26)22-18-9-10-18/h4-8,11,18H,9-10,12-14H2,1-3H3,(H,22,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41721
PNG
(1-[2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]...)
Show SMILES Cc1cc(C(=O)CN2C(=O)N(Cc3ccccc3)C(=O)C2=O)c(C)n1Cc1ccco1
Show InChI InChI=1S/C23H21N3O5/c1-15-11-19(16(2)24(15)13-18-9-6-10-31-18)20(27)14-26-22(29)21(28)25(23(26)30)12-17-7-4-3-5-8-17/h3-11H,12-14H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41735
PNG
(SR-01000759089-1 | [2-(1-benzyl-2,5-dimethylpyrrol...)
Show SMILES Cc1cc(C(=O)COC(=O)C2CCC2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C20H23NO3/c1-14-11-18(19(22)13-24-20(23)17-9-6-10-17)15(2)21(14)12-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41743
PNG
(1-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)CN2C(=O)N(C3CCCC3)C(=O)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C23H25N3O4/c1-15-12-19(16(2)24(15)13-17-8-4-3-5-9-17)20(27)14-25-21(28)22(29)26(23(25)30)18-10-6-7-11-18/h3-5,8-9,12,18H,6-7,10-11,13-14H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41689
PNG
(3-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES COc1cccc(c1)C1(C)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)C1=O
Show InChI InChI=1S/C26H27N3O4/c1-17-13-22(18(2)28(17)15-19-9-6-5-7-10-19)23(30)16-29-24(31)26(3,27-25(29)32)20-11-8-12-21(14-20)33-4/h5-14H,15-16H2,1-4H3,(H,27,32)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41709
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES CN(CC(=O)N(C)C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C20H27N3O2/c1-15-11-18(19(24)13-22(5)14-20(25)21(3)4)16(2)23(15)12-17-9-7-6-8-10-17/h6-11H,12-14H2,1-5H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41729
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES COc1ccc(NC(=O)CN(C)CC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
Show InChI InChI=1S/C25H29N3O3/c1-18-14-23(19(2)28(18)15-20-8-6-5-7-9-20)24(29)16-27(3)17-25(30)26-21-10-12-22(31-4)13-11-21/h5-14H,15-17H2,1-4H3,(H,26,30)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41734
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-(3,5-dimet...)
Show SMILES Cc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1[N+]([O-])=O
Show InChI InChI=1S/C20H22N4O3/c1-13-10-18(15(3)22(13)11-17-8-6-5-7-9-17)19(25)12-23-16(4)20(24(26)27)14(2)21-23/h5-10H,11-12H2,1-4H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41736
PNG
(3-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C23H23N3O2S/c1-14-10-19(16(3)26(14)11-18-8-6-5-7-9-18)20(27)12-25-13-24-22-21(23(25)28)15(2)17(4)29-22/h5-10,13H,11-12H2,1-4H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41703
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[(1-cyclop...)
Show SMILES Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C19H21N5OS/c1-13-10-17(14(2)23(13)11-15-6-4-3-5-7-15)18(25)12-26-19-20-21-22-24(19)16-8-9-16/h3-7,10,16H,8-9,11-12H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41705
PNG
(3-[2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-...)
Show SMILES Cc1cc(C(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C25H25N3O3/c1-17-13-21(18(2)27(17)15-20-11-7-4-8-12-20)23(29)16-28-24(30)22(26-25(28)31)14-19-9-5-3-6-10-19/h3-13,22H,14-16H2,1-2H3,(H,26,31)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41711
PNG
(2-[[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-e...)
Show SMILES CC(C)NC(=O)CN(C)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C21H29N3O2/c1-15(2)22-21(26)14-23(5)13-20(25)19-11-16(3)24(17(19)4)12-18-9-7-6-8-10-18/h6-11,15H,12-14H2,1-5H3,(H,22,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41715
PNG
(1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[(2-keto-2...)
Show SMILES CN(CC(=O)N1CCCC1)CC(=O)c1cc(C)n(Cc2ccccc2)c1C
Show InChI InChI=1S/C22H29N3O2/c1-17-13-20(18(2)25(17)14-19-9-5-4-6-10-19)21(26)15-23(3)16-22(27)24-11-7-8-12-24/h4-6,9-10,13H,7-8,11-12,14-16H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41717
PNG
(2-furancarboxylic acid [2-[2,5-dimethyl-1-(phenylm...)
Show SMILES Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C20H19NO4/c1-14-11-17(15(2)21(14)12-16-7-4-3-5-8-16)18(22)13-25-20(23)19-9-6-10-24-19/h3-11H,12-13H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41733
PNG
(1-[2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto...)
Show SMILES Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccc2OCOc2c1
Show InChI InChI=1S/C20H20N2O5/c1-12-7-15(16(23)10-22-19(24)5-6-20(22)25)13(2)21(12)9-14-3-4-17-18(8-14)27-11-26-17/h3-4,7-8H,5-6,9-11H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41740
PNG
(4-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)COc2ccc(cc2)C(N)=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C22H22N2O3/c1-15-12-20(16(2)24(15)13-17-6-4-3-5-7-17)21(25)14-27-19-10-8-18(9-11-19)22(23)26/h3-12H,13-14H2,1-2H3,(H2,23,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41742
PNG
(1-[2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-...)
Show SMILES Cc1cc(C(=O)CN2C(=O)N(Cc3ccccc3)C(=O)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C25H23N3O4/c1-17-13-21(18(2)26(17)14-19-9-5-3-6-10-19)22(29)16-28-24(31)23(30)27(25(28)32)15-20-11-7-4-8-12-20/h3-13H,14-16H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41706
PNG
(1-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)CN2C(=O)N(Cc3ccco3)C(=O)C2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C23H21N3O5/c1-15-11-19(16(2)24(15)12-17-7-4-3-5-8-17)20(27)14-26-22(29)21(28)25(23(26)30)13-18-9-6-10-31-18/h3-11H,12-14H2,1-2H3
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n/an/an/an/a>3.00E+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 (2007)


BindingDB Entry DOI: 10.7270/Q22R3Q2J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%