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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 519.5
BDBM47475
Wt: 419.8
BDBM54482
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Wt: 459.9
BDBM58598
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Wt: 405.8
BDBM67355
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Wt: 401.8
BDBM71445
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Wt: 401.8
BDBM71446
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Wt: 429.9
BDBM71449
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Wt: 242.3
BDBM91489

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 28 hits in this display   
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
NLRP3 protein


(Homo sapiens)
BDBM71445
PNG
(2-benzylsulfonyl-5-chloro-N-(4-methylphenyl)pyrimi...)
Show SMILES Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-7-9-15(10-8-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/a 1.67E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RN369N
More data for this
Ligand-Target Pair
NLRP3 protein


(Homo sapiens)
BDBM71445
PNG
(2-benzylsulfonyl-5-chloro-N-(4-methylphenyl)pyrimi...)
Show SMILES Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-7-9-15(10-8-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/a 3.58E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2WD3Z10
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM67355
PNG
(2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)pyrimi...)
Show SMILES Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)
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n/an/a 5.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM71446
PNG
(2-benzylsulfonyl-5-chloro-N-(3-methylphenyl)pyrimi...)
Show SMILES Cc1cccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-6-5-9-15(10-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/a 5.51E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
endothelial PAS domain-containing protein 1


(Homo sapiens)
BDBM67355
PNG
(2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)pyrimi...)
Show SMILES Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)
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n/an/a 7.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2WS8RVZ
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM67355
PNG
(2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)pyrimi...)
Show SMILES Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)
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n/an/a 8.21E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM71445
PNG
(2-benzylsulfonyl-5-chloro-N-(4-methylphenyl)pyrimi...)
Show SMILES Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-7-9-15(10-8-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/a 8.30E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM71446
PNG
(2-benzylsulfonyl-5-chloro-N-(3-methylphenyl)pyrimi...)
Show SMILES Cc1cccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-6-5-9-15(10-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/a 9.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM54482
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/a 9.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM58598
PNG
(4-[[5-chloro-2-(3-methylbenzyl)sulfonyl-pyrimidine...)
Show SMILES COC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(10-13)12-31(28,29)21-23-11-17(22)18(25-21)19(26)24-16-8-6-15(7-9-16)20(27)30-2/h3-11H,12H2,1-2H3,(H,24,26)
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n/an/a 1.07E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens)
BDBM54482
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/a 1.08E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q23R0R8T
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM54482
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/a 1.09E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25M6443
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM67355
PNG
(2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)pyrimi...)
Show SMILES Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)
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n/an/a 1.18E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CJ8BXT
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM58598
PNG
(4-[[5-chloro-2-(3-methylbenzyl)sulfonyl-pyrimidine...)
Show SMILES COC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(10-13)12-31(28,29)21-23-11-17(22)18(25-21)19(26)24-16-8-6-15(7-9-16)20(27)30-2/h3-11H,12H2,1-2H3,(H,24,26)
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n/an/a 1.24E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM71445
PNG
(2-benzylsulfonyl-5-chloro-N-(4-methylphenyl)pyrimi...)
Show SMILES Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-7-9-15(10-8-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/a 1.36E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM54482
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/a 1.40E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM67355
PNG
(2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)pyrimi...)
Show SMILES Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)
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Sanford-Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford- Sanford-Burnham Medical Research Institute(SBMRI, San...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MK6BBZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM47475
PNG
(2-[[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-1,3-bis(ox...)
Show SMILES CCN(CC)S(=O)(=O)c1cccc(c1)-n1c(O)c(C=Nc2ccccc2C(O)=O)c2ccccc2c1=O
Show InChI InChI=1S/C27H25N3O6S/c1-3-29(4-2)37(35,36)19-11-9-10-18(16-19)30-25(31)21-13-6-5-12-20(21)23(26(30)32)17-28-24-15-8-7-14-22(24)27(33)34/h5-17,32H,3-4H2,1-2H3,(H,33,34)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q20863Q9
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM71446
PNG
(2-benzylsulfonyl-5-chloro-N-(3-methylphenyl)pyrimi...)
Show SMILES Cc1cccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-6-5-9-15(10-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/an/an/a 2.15E+4n/an/an/an/a



NMMLSC

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Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM71449
PNG
(5-chloranyl-N-(2,6-dimethylphenyl)-2-[(3-methylphe...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2c(C)cccc2C)c1
Show InChI InChI=1S/C21H20ClN3O3S/c1-13-6-4-9-16(10-13)12-29(27,28)21-23-11-17(22)19(25-21)20(26)24-18-14(2)7-5-8-15(18)3/h4-11H,12H2,1-3H3,(H,24,26)
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n/an/an/an/a 7.45E+4n/an/an/an/a



NMMLSC

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Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM54482
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/an/an/a 8.04E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM58598
PNG
(4-[[5-chloro-2-(3-methylbenzyl)sulfonyl-pyrimidine...)
Show SMILES COC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(10-13)12-31(28,29)21-23-11-17(22)18(25-21)19(26)24-16-8-6-15(7-9-16)20(27)30-2/h3-11H,12H2,1-2H3,(H,24,26)
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n/an/an/an/a 4.42E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM91489
PNG
(MLS002701786 | SMR001565380 | [2-keto-3-[(trimethy...)
Show SMILES C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1=O
Show InChI InChI=1S/C14H30N2O/c1-15(2,3)10-12-8-7-9-13(14(12)17)11-16(4,5)6/h12-13H,7-11H2,1-6H3/q+2
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n/an/an/an/a 4.14E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM71445
PNG
(2-benzylsulfonyl-5-chloro-N-(4-methylphenyl)pyrimi...)
Show SMILES Cc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C19H16ClN3O3S/c1-13-7-9-15(10-8-13)22-18(24)17-16(20)11-21-19(23-17)27(25,26)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,24)
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n/an/an/an/a 3.47E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM47475
PNG
(2-[[(Z)-[2-[3-(diethylsulfamoyl)phenyl]-1,3-bis(ox...)
Show SMILES CCN(CC)S(=O)(=O)c1cccc(c1)-n1c(O)c(C=Nc2ccccc2C(O)=O)c2ccccc2c1=O
Show InChI InChI=1S/C27H25N3O6S/c1-3-29(4-2)37(35,36)19-11-9-10-18(16-19)30-25(31)21-13-6-5-12-20(21)23(26(30)32)17-28-24-15-8-7-14-22(24)27(33)34/h5-17,32H,3-4H2,1-2H3,(H,33,34)
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n/an/an/an/a 210n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM58598
PNG
(4-[[5-chloro-2-(3-methylbenzyl)sulfonyl-pyrimidine...)
Show SMILES COC(=O)c1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2cccc(C)c2)cc1
Show InChI InChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(10-13)12-31(28,29)21-23-11-17(22)18(25-21)19(26)24-16-8-6-15(7-9-16)20(27)30-2/h3-11H,12H2,1-2H3,(H,24,26)
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM54482
PNG
(5-chloranyl-N-(4-fluorophenyl)-2-[(3-methylphenyl)...)
Show SMILES Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C19H15ClFN3O3S/c1-12-3-2-4-13(9-12)11-28(26,27)19-22-10-16(20)17(24-19)18(25)23-15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H,23,25)
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n/an/an/an/a 8.42E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CN72C0
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family B member 6, mitochondrial


(Homo sapiens)
BDBM67355
PNG
(2-benzylsulfonyl-5-chloro-N-(4-fluorophenyl)pyrimi...)
Show SMILES Fc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H13ClFN3O3S/c19-15-10-21-18(27(25,26)11-12-4-2-1-3-5-12)23-16(15)17(24)22-14-8-6-13(20)7-9-14/h1-10H,11H2,(H,22,24)
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n/an/an/an/a 6.28E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1 R03 MH093193-01A1 High Throughput Screening for inhibitors of the ABC transporter ABCB6...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GQ6WBQ
More data for this
Ligand-Target Pair