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PubChem AID 2771

Compile data set for download or QSAR
Found 54 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
STAT3


(Homo sapiens)
BDBM67133
PNG
((2E)-3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]m...)
Show SMILES Fc1ccc(cc1F)-c1csc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)n1
Show InChI InChI=1S/C23H20F2N4O2S/c24-17-6-5-15(11-18(17)25)20-14-32-22(27-20)13-29-21(12-28-7-9-31-10-8-28)26-19-4-2-1-3-16(19)23(29)30/h1-6,11,14H,7-10,12-13H2
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67122
PNG
(N-(3,4-difluorophenyl)-2-[4-[4-(trifluoromethyl)ph...)
Show SMILES CC(N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C20H20F5N3O3S/c1-13(19(29)26-15-4-7-17(21)18(22)12-15)27-8-10-28(11-9-27)32(30,31)16-5-2-14(3-6-16)20(23,24)25/h2-7,12-13H,8-11H2,1H3,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN 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/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67120
PNG
(2-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-4-meth...)
Show SMILES Cc1nn(-c2ccc(cc2)C(=O)N2CCC(Cc3ccccc3)CC2)c(=O)c2ccccc12
Show InChI InChI=1S/C28H27N3O2/c1-20-25-9-5-6-10-26(25)28(33)31(29-20)24-13-11-23(12-14-24)27(32)30-17-15-22(16-18-30)19-21-7-3-2-4-8-21/h2-14,22H,15-19H2,1H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67140
PNG
(6,7-dimethoxy-3-[[3-(2-methoxyphenyl)-1,2-oxazol-5...)
Show SMILES COc1cc2nc(CN3CCOCC3)n(Cc3cc(no3)-c3ccccc3OC)c(=O)c2cc1OC
Show InChI InChI=1S/C26H28N4O6/c1-32-22-7-5-4-6-18(22)21-12-17(36-28-21)15-30-25(16-29-8-10-35-11-9-29)27-20-14-24(34-3)23(33-2)13-19(20)26(30)31/h4-7,12-14H,8-11,15-16H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67099
PNG
(2-[(4-methylpiperazino)methyl]-3-[(4-p-phenetylthi...)
Show SMILES CCOc1ccc(cc1)-c1csc(Cn2c(CN3CCN(C)CC3)nc3ccccc3c2=O)n1
Show InChI InChI=1S/C26H29N5O2S/c1-3-33-20-10-8-19(9-11-20)23-18-34-25(28-23)17-31-24(16-30-14-12-29(2)13-15-30)27-22-7-5-4-6-21(22)26(31)32/h4-11,18H,3,12-17H2,1-2H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67123
PNG
(3-(3-chloranyl-4-methyl-phenyl)-4-oxidanylidene-ph...)
Show SMILES Cc1ccc(cc1Cl)-n1nc(C(O)=O)c2ccccc2c1=O
Show InChI InChI=1S/C16H11ClN2O3/c1-9-6-7-10(8-13(9)17)19-15(20)12-5-3-2-4-11(12)14(18-19)16(21)22/h2-8H,1H3,(H,21,22)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67126
PNG
(3-(4-fluorophenyl)-4-keto-phthalazine-1-carboxylic...)
Show SMILES COC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
Show InChI InChI=1S/C16H11FN2O3/c1-22-16(21)14-12-4-2-3-5-13(12)15(20)19(18-14)11-8-6-10(17)7-9-11/h2-9H,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM43512
PNG
(3-(3,4-dimethylphenyl)-4-keto-phthalazine-1-carbox...)
Show SMILES Cc1ccc(cc1C)-n1nc(C(O)=O)c2ccccc2c1=O
Show InChI InChI=1S/C17H14N2O3/c1-10-7-8-12(9-11(10)2)19-16(20)14-6-4-3-5-13(14)15(18-19)17(21)22/h3-9H,1-2H3,(H,21,22)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67098
PNG
(3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]carbonylph...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C26H24N4O3S/c1-33-21-12-10-19(11-13-21)28-14-16-29(17-15-28)24(31)18-6-8-20(9-7-18)30-25(32)22-4-2-3-5-23(22)27-26(30)34/h2-13H,14-17H2,1H3,(H,27,34)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN 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/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67104
PNG
(3-(4-fluorophenyl)-4-keto-phthalazine-1-carboxylic...)
Show SMILES OC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
Show InChI InChI=1S/C15H9FN2O3/c16-9-5-7-10(8-6-9)18-14(19)12-4-2-1-3-11(12)13(17-18)15(20)21/h1-8H,(H,20,21)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67136
PNG
(3-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2...)
Show SMILES COc1cccc(c1)-c1csc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)n1
Show InChI InChI=1S/C24H24N4O3S/c1-30-18-6-4-5-17(13-18)21-16-32-23(26-21)15-28-22(14-27-9-11-31-12-10-27)25-20-8-3-2-7-19(20)24(28)29/h2-8,13,16H,9-12,14-15H2,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67096
PNG
(3-[4-(4-cyclohexylpiperazin-1-yl)carbonylphenyl]-2...)
Show SMILES O=C(N1CCN(CC1)C1CCCCC1)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C25H28N4O2S/c30-23(28-16-14-27(15-17-28)19-6-2-1-3-7-19)18-10-12-20(13-11-18)29-24(31)21-8-4-5-9-22(21)26-25(29)32/h4-5,8-13,19H,1-3,6-7,14-17H2,(H,26,32)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67097
PNG
(3-[4-[4-(4-fluorophenyl)piperazin-1-yl]carbonylphe...)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C25H21FN4O2S/c26-18-7-11-19(12-8-18)28-13-15-29(16-14-28)23(31)17-5-9-20(10-6-17)30-24(32)21-3-1-2-4-22(21)27-25(30)33/h1-12H,13-16H2,(H,27,33)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM43519
PNG
(3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-...)
Show SMILES CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(cs2)-c2ccccc2F)CC1
Show InChI InChI=1S/C24H24FN5OS/c1-28-10-12-29(13-11-28)14-22-26-20-9-5-3-7-18(20)24(31)30(22)15-23-27-21(16-32-23)17-6-2-4-8-19(17)25/h2-9,16H,10-15H2,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM43541
PNG
(2-[(4-methyl-1-piperazinyl)methyl]-3-[[4-(3-nitrop...)
Show SMILES CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(cs2)-c2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H24N6O3S/c1-27-9-11-28(12-10-27)14-22-25-20-8-3-2-7-19(20)24(31)29(22)15-23-26-21(16-34-23)17-5-4-6-18(13-17)30(32)33/h2-8,13,16H,9-12,14-15H2,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67108
PNG
(N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonyl-...)
Show SMILES COc1cccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1
Show InChI InChI=1S/C26H29N3O4S/c1-20-11-13-24(14-12-20)34(31,32)29-17-15-28(16-18-29)25(21-7-4-3-5-8-21)26(30)27-22-9-6-10-23(19-22)33-2/h3-14,19,25H,15-18H2,1-2H3,(H,27,30)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67110
PNG
(4-[4-[2-(3-chloro-4-methoxy-anilino)-2-keto-1-phen...)
Show SMILES CCOC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C28H30ClN3O6S/c1-3-38-28(34)21-9-12-23(13-10-21)39(35,36)32-17-15-31(16-18-32)26(20-7-5-4-6-8-20)27(33)30-22-11-14-25(37-2)24(29)19-22/h4-14,19,26H,3,15-18H2,1-2H3,(H,30,33)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67114
PNG
(2-(4-benzoyl-1-piperazinyl)-N-(4-fluorophenyl)-2-p...)
Show SMILES Fc1ccc(NC(=O)C(N2CCN(CC2)C(=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H24FN3O2/c26-21-11-13-22(14-12-21)27-24(30)23(19-7-3-1-4-8-19)28-15-17-29(18-16-28)25(31)20-9-5-2-6-10-20/h1-14,23H,15-18H2,(H,27,30)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67116
PNG
(2-[4-(2-cyanophenyl)sulfonyl-1-piperazinyl]-N-(2,5...)
Show SMILES Cc1ccc(C)c(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccccc2C#N)c2ccccc2)c1
Show InChI InChI=1S/C27H28N4O3S/c1-20-12-13-21(2)24(18-20)29-27(32)26(22-8-4-3-5-9-22)30-14-16-31(17-15-30)35(33,34)25-11-7-6-10-23(25)19-28/h3-13,18,26H,14-17H2,1-2H3,(H,29,32)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67118
PNG
(4-[4-[2-(4-fluoroanilino)-2-keto-1-phenyl-ethyl]pi...)
Show SMILES NC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(C(=O)Nc1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C25H25FN4O4S/c26-20-8-10-21(11-9-20)28-25(32)23(18-4-2-1-3-5-18)29-14-16-30(17-15-29)35(33,34)22-12-6-19(7-13-22)24(27)31/h1-13,23H,14-17H2,(H2,27,31)(H,28,32)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM43505
PNG
(4-[4-(4-keto-2-thioxo-1H-quinazolin-3-yl)benzoyl]p...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C22H22N4O4S/c1-2-30-22(29)25-13-11-24(12-14-25)19(27)15-7-9-16(10-8-15)26-20(28)17-5-3-4-6-18(17)23-21(26)31/h3-10H,2,11-14H2,1H3,(H,23,31)
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Source (MLPCN 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/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67106
PNG
(2-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-N-(2-...)
Show SMILES COc1ccc(C)cc1NC(=O)C(N1CCN(CC1)S(=O)(=O)c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C26H28FN3O4S/c1-19-8-13-24(34-2)23(18-19)28-26(31)25(20-6-4-3-5-7-20)29-14-16-30(17-15-29)35(32,33)22-11-9-21(27)10-12-22/h3-13,18,25H,14-17H2,1-2H3,(H,28,31)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67109
PNG
(2-(4-besylpiperazino)-N-[4-chloro-3-(trifluorometh...)
Show SMILES FC(F)(F)c1cc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccccc2)c2ccccc2)ccc1Cl
Show InChI InChI=1S/C25H23ClF3N3O3S/c26-22-12-11-19(17-21(22)25(27,28)29)30-24(33)23(18-7-3-1-4-8-18)31-13-15-32(16-14-31)36(34,35)20-9-5-2-6-10-20/h1-12,17,23H,13-16H2,(H,30,33)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67115
PNG
(2-[4-(2-cyanophenyl)sulfonyl-1-piperazinyl]-N-(4-f...)
Show SMILES Fc1ccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccccc2C#N)c2ccccc2)cc1
Show InChI InChI=1S/C25H23FN4O3S/c26-21-10-12-22(13-11-21)28-25(31)24(19-6-2-1-3-7-19)29-14-16-30(17-15-29)34(32,33)23-9-5-4-8-20(23)18-27/h1-13,24H,14-17H2,(H,28,31)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67131
PNG
(4-keto-3-phenyl-phthalazine-1-carboxylic acid cycl...)
Show SMILES O=C(OCC1CCCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12
Show InChI InChI=1S/C22H22N2O3/c25-21-19-14-8-7-13-18(19)20(23-24(21)17-11-5-2-6-12-17)22(26)27-15-16-9-3-1-4-10-16/h2,5-8,11-14,16H,1,3-4,9-10,15H2
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67132
PNG
((2E)-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methy...)
Show SMILES Fc1ccccc1-c1csc(Cn2c(CN3CCOCC3)nc3ccccc3c2=O)n1
Show InChI InChI=1S/C23H21FN4O2S/c24-18-7-3-1-5-16(18)20-15-31-22(26-20)14-28-21(13-27-9-11-30-12-10-27)25-19-8-4-2-6-17(19)23(28)29/h1-8,15H,9-14H2
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67134
PNG
(2-[(6-ethoxy-2-keto-chromen-4-yl)methylthio]-1H-qu...)
Show SMILES CCOc1ccc2oc(=O)cc(CSc3nc4ccccc4c(=O)[nH]3)c2c1
Show InChI InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67139
PNG
(6,7-dimethoxy-2-(4-morpholinylmethylidene)-3-[(2-p...)
Show SMILES COc1cc2nc(CN3CCOCC3)n(Cc3coc(n3)-c3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C25H26N4O5/c1-31-21-12-19-20(13-22(21)32-2)27-23(15-28-8-10-33-11-9-28)29(25(19)30)14-18-16-34-24(26-18)17-6-4-3-5-7-17/h3-7,12-13,16H,8-11,14-15H2,1-2H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67102
PNG
(2-[4-(2,5-dimethylphenyl)sulfonyl-1-piperazinyl]-N...)
Show SMILES Cc1ccc(C)c(c1)S(=O)(=O)N1CCN(CC1)C(C(=O)Nc1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C26H28FN3O3S/c1-19-8-9-20(2)24(18-19)34(32,33)30-16-14-29(15-17-30)25(21-6-4-3-5-7-21)26(31)28-23-12-10-22(27)11-13-23/h3-13,18,25H,14-17H2,1-2H3,(H,28,31)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67107
PNG
(N-(2-ethoxyphenyl)-2-phenyl-2-[4-(2,3,4-trifluorop...)
Show SMILES CCOc1ccccc1NC(=O)C(N1CCN(CC1)S(=O)(=O)c1ccc(F)c(F)c1F)c1ccccc1
Show InChI InChI=1S/C26H26F3N3O4S/c1-2-36-21-11-7-6-10-20(21)30-26(33)25(18-8-4-3-5-9-18)31-14-16-32(17-15-31)37(34,35)22-13-12-19(27)23(28)24(22)29/h3-13,25H,2,14-17H2,1H3,(H,30,33)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67117
PNG
(2-(4-besylpiperazino)-N-phenyl-propionamide | 2-[4...)
Show SMILES CC(N1CCN(CC1)S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C19H23N3O3S/c1-16(19(23)20-17-8-4-2-5-9-17)21-12-14-22(15-13-21)26(24,25)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,20,23)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67128
PNG
(2-[(6-chloranyl-7-methyl-2-oxidanylidene-chromen-4...)
Show SMILES Cc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)[nH]3)c2cc1Cl
Show InChI InChI=1S/C19H13ClN2O3S/c1-10-6-16-13(8-14(10)20)11(7-17(23)25-16)9-26-19-21-15-5-3-2-4-12(15)18(24)22-19/h2-8H,9H2,1H3,(H,21,22,24)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67129
PNG
(6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethy...)
Show SMILES Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c4ccccc4n3)c2c1
Show InChI InChI=1S/C25H18N2O2S/c1-16-11-12-22-20(13-16)18(14-23(28)29-22)15-30-25-26-21-10-6-5-9-19(21)24(27-25)17-7-3-2-4-8-17/h2-14H,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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67138
PNG
(3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl...)
Show SMILES COc1cc2nc(CN3CCOCC3)n(Cc3nnc(o3)-c3ccc(Cl)cc3)c(=O)c2cc1OC
Show InChI InChI=1S/C24H24ClN5O5/c1-32-19-11-17-18(12-20(19)33-2)26-21(13-29-7-9-34-10-8-29)30(24(17)31)14-22-27-28-23(35-22)15-3-5-16(25)6-4-15/h3-6,11-12H,7-10,13-14H2,1-2H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67141
PNG
(3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[(dime...)
Show SMILES CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(cs1)C(C)(C)C
Show InChI InChI=1S/C19H24N4OS/c1-19(2,3)15-12-25-17(21-15)11-23-16(10-22(4)5)20-14-9-7-6-8-13(14)18(23)24/h6-9,12H,10-11H2,1-5H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67103
PNG
(2-[(dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,...)
Show SMILES CN(C)Cc1nc2ccccc2c(=O)n1Cc1nc(cs1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H19N5O3S/c1-24(2)11-19-22-17-9-4-3-8-16(17)21(27)25(19)12-20-23-18(13-30-20)14-6-5-7-15(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67111
PNG
(2-[4-(4-acetylphenyl)sulfonyl-1-piperazinyl]-N-(4-...)
Show SMILES CC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(C(=O)Nc1ccc(C)cc1)c1ccccc1
Show InChI InChI=1S/C27H29N3O4S/c1-20-8-12-24(13-9-20)28-27(32)26(23-6-4-3-5-7-23)29-16-18-30(19-17-29)35(33,34)25-14-10-22(11-15-25)21(2)31/h3-15,26H,16-19H2,1-2H3,(H,28,32)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67119
PNG
(2-(4-indan-5-ylsulfonylpiperazino)-N-phenyl-butyra...)
Show SMILES CCC(N1CCN(CC1)S(=O)(=O)c1ccc2CCCc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C23H29N3O3S/c1-2-22(23(27)24-20-9-4-3-5-10-20)25-13-15-26(16-14-25)30(28,29)21-12-11-18-7-6-8-19(18)17-21/h3-5,9-12,17,22H,2,6-8,13-16H2,1H3,(H,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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67125
PNG
(3-(4-fluorophenyl)-4-keto-N-methyl-phthalazine-1-c...)
Show SMILES CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
Show InChI InChI=1S/C16H12FN3O2/c1-18-15(21)14-12-4-2-3-5-13(12)16(22)20(19-14)11-8-6-10(17)7-9-11/h2-9H,1H3,(H,18,21)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67137
PNG
(3-[[4-(1-adamantyl)-1,3-thiazol-2-yl]methyl]-2-[(4...)
Show SMILES CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(cs2)C23CC4CC(CC(C4)C2)C3)CC1
Show InChI InChI=1S/C28H35N5OS/c1-31-6-8-32(9-7-31)16-25-29-23-5-3-2-4-22(23)27(34)33(25)17-26-30-24(18-35-26)28-13-19-10-20(14-28)12-21(11-19)15-28/h2-5,18-21H,6-17H2,1H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM43527
PNG
(2-[(7-hydroxy-2-keto-chromen-4-yl)methylthio]-1H-q...)
Show SMILES Oc1ccc2c(CSc3nc4ccccc4c(=O)[nH]3)cc(=O)oc2c1
Show InChI InChI=1S/C18H12N2O4S/c21-11-5-6-12-10(7-16(22)24-15(12)8-11)9-25-18-19-14-4-2-1-3-13(14)17(23)20-18/h1-8,21H,9H2,(H,19,20,23)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67101
PNG
(2-(4-besylpiperazino)-N-(4-fluorophenyl)-2-phenyl-...)
Show SMILES Fc1ccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C24H24FN3O3S/c25-20-11-13-21(14-12-20)26-24(29)23(19-7-3-1-4-8-19)27-15-17-28(18-16-27)32(30,31)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H,26,29)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67112
PNG
(2-(4-besylpiperazino)-2-phenyl-N-(p-tolyl)acetamid...)
Show SMILES Cc1ccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H27N3O3S/c1-20-12-14-22(15-13-20)26-25(29)24(21-8-4-2-5-9-21)27-16-18-28(19-17-27)32(30,31)23-10-6-3-7-11-23/h2-15,24H,16-19H2,1H3,(H,26,29)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67135
PNG
(2-(4-morpholinylmethyl)-3-[[4-(1H-pyrrol-2-yl)-2-t...)
Show SMILES O=c1n(Cc2nc(cs2)-c2ccc[nH]2)c(CN2CCOCC2)nc2ccccc12
Show InChI InChI=1S/C21H21N5O2S/c27-21-15-4-1-2-5-16(15)23-19(12-25-8-10-28-11-9-25)26(21)13-20-24-18(14-29-20)17-6-3-7-22-17/h1-7,14,22H,8-13H2
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67093
PNG
(3-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-2-sul...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C20H20N4O2S/c1-22-10-12-23(13-11-22)18(25)14-6-8-15(9-7-14)24-19(26)16-4-2-3-5-17(16)21-20(24)27/h2-9H,10-13H2,1H3,(H,21,27)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67094
PNG
(3-[4-[4-(2-furoyl)piperazine-1-carbonyl]phenyl]-2-...)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O)c1ccco1
Show InChI InChI=1S/C24H20N4O4S/c29-21(26-11-13-27(14-12-26)23(31)20-6-3-15-32-20)16-7-9-17(10-8-16)28-22(30)18-4-1-2-5-19(18)25-24(28)33/h1-10,15H,11-14H2,(H,25,33)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67124
PNG
(3-(4-fluorophenyl)-4-keto-N,N-dimethyl-phthalazine...)
Show SMILES CN(C)C(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12
Show InChI InChI=1S/C17H14FN3O2/c1-20(2)17(23)15-13-5-3-4-6-14(13)16(22)21(19-15)12-9-7-11(18)8-10-12/h3-10H,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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67127
PNG
(N-[2-keto-4-[[(4-keto-1H-quinazolin-2-yl)thio]meth...)
Show SMILES CCOC(=O)Nc1ccc2c(CSc3nc4ccccc4c(=O)[nH]3)cc(=O)oc2c1
Show InChI InChI=1S/C21H17N3O5S/c1-2-28-21(27)22-13-7-8-14-12(9-18(25)29-17(14)10-13)11-30-20-23-16-6-4-3-5-15(16)19(26)24-20/h3-10H,2,11H2,1H3,(H,22,27)(H,23,24,26)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67121
PNG
(4-keto-N-methyl-3-phenyl-N-(2-pyrrolidinobenzyl)ph...)
Show SMILES CN(Cc1ccccc1N1CCCC1)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
Show InChI InChI=1S/C27H26N4O2/c1-29(19-20-11-5-8-16-24(20)30-17-9-10-18-30)27(33)25-22-14-6-7-15-23(22)26(32)31(28-25)21-12-3-2-4-13-21/h2-8,11-16H,9-10,17-19H2,1H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67113
PNG
(2-[4-(4-cyanophenyl)sulfonyl-1-piperazinyl]-N-(4-f...)
Show SMILES Fc1ccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccc(cc2)C#N)c2ccccc2)cc1
Show InChI InChI=1S/C25H23FN4O3S/c26-21-8-10-22(11-9-21)28-25(31)24(20-4-2-1-3-5-20)29-14-16-30(17-15-29)34(32,33)23-12-6-19(18-27)7-13-23/h1-13,24H,14-17H2,(H,28,31)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67105
PNG
(2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-...)
Show SMILES Fc1ccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccc3OCCOc3c2)c2ccccc2)cc1
Show InChI InChI=1S/C26H26FN3O5S/c27-20-6-8-21(9-7-20)28-26(31)25(19-4-2-1-3-5-19)29-12-14-30(15-13-29)36(32,33)22-10-11-23-24(18-22)35-17-16-34-23/h1-11,18,25H,12-17H2,(H,28,31)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67130
PNG
((2E)-2-[(4-methylpiperazino)methylene]-3-[[4-(4-se...)
Show SMILES CCC(C)c1ccc(cc1)-c1csc(Cn2c(CN3CCN(C)CC3)nc3ccccc3c2=O)n1
Show InChI InChI=1S/C28H33N5OS/c1-4-20(2)21-9-11-22(12-10-21)25-19-35-27(30-25)18-33-26(17-32-15-13-31(3)14-16-32)29-24-8-6-5-7-23(24)28(33)34/h5-12,19-20H,4,13-18H2,1-3H3
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67095
PNG
(3-[4-(4-phenylpiperazin-1-yl)carbonylphenyl]-2-sul...)
Show SMILES O=C(N1CCN(CC1)c1ccccc1)c1ccc(cc1)-n1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C25H22N4O2S/c30-23(28-16-14-27(15-17-28)19-6-2-1-3-7-19)18-10-12-20(13-11-18)29-24(31)21-8-4-5-9-22(21)26-25(29)32/h1-13H,14-17H2,(H,26,32)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens)
BDBM67100
PNG
(N-(4-fluorophenyl)-2-(4-naphthalen-2-ylsulfonylpip...)
Show SMILES Fc1ccc(NC(=O)C(N2CCN(CC2)S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)cc1
Show InChI InChI=1S/C28H26FN3O3S/c29-24-11-13-25(14-12-24)30-28(33)27(22-7-2-1-3-8-22)31-16-18-32(19-17-31)36(34,35)26-15-10-21-6-4-5-9-23(21)20-26/h1-15,20,27H,16-19H2,(H,30,33)
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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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20R9MV8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%