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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 253.2
BDBM22858
Purchase
Wt: 269.2
BDBM36527
Purchase
Wt: 235.2
BDBM34905
Wt: 207.1
BDBM34671
Wt: 263.2
BDBM54927
Wt: 223.2
BDBM50099737
Wt: 283.2
BDBM50438910
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Wt: 193.0
BDBM188323
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Wt: 281.2
BDBM188294
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Wt: 271.2
BDBM188295
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Wt: 266.2
BDBM188298
Wt: 280.3
BDBM188300
Wt: 241.2
BDBM188303
Wt: 275.2
BDBM188304
Wt: 256.2
BDBM188305
Displayed 1 to 15 (of 125 total )  |  Next  |  Last  >>

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

Found 130 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
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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PubMed
15.9n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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107 -39.8n/an/an/an/an/a7.425



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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850n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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1.67E+3n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 5727-34 (2007)


Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/a 25.6n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens)
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/a 37.5n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
mothers against decapentaplegic homolog 3


(Homo sapiens)
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: F.M. Hoffmann, University ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2G44NQ4
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/a<40n/an/an/an/a7.0n/a



Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM50438910
PNG
(CHEMBL1450796 | US9073941, 618)
Show SMILES Cc1ccc(cc1)-c1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C14H13N5O2/c1-8-4-6-9(7-5-8)11-15-10-12(19(3)17-11)16-14(21)18(2)13(10)20/h4-7H,1-3H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188295
PNG
(US9073941, 701)
Show SMILES CN1N=C(Nc2c1nc(O)n(C)c2=O)c1ccccc1
Show InChI InChI=1S/C13H13N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,16)(H,15,20)
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188304
PNG
(US9073941, 905)
Show SMILES O=C1c2nn(nc2-c2ccccc2C1=O)-c1ccccc1
Show InChI InChI=1S/C16H9N3O2/c20-15-12-9-5-4-8-11(12)13-14(16(15)21)18-19(17-13)10-6-2-1-3-7-10/h1-9H
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM36527
PNG
(1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
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US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM36527
PNG
(1,6-dimethyl-3-phenyl-1H,5H,6H,7H-pyrimido[5,4-e][...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1
Show InChI InChI=1S/C13H11N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3
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Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM50438910
PNG
(CHEMBL1450796 | US9073941, 618)
Show SMILES Cc1ccc(cc1)-c1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C14H13N5O2/c1-8-4-6-9(7-5-8)11-15-10-12(19(3)17-11)16-14(21)18(2)13(10)20/h4-7H,1-3H3
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Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM188304
PNG
(US9073941, 905)
Show SMILES O=C1c2nn(nc2-c2ccccc2C1=O)-c1ccccc1
Show InChI InChI=1S/C16H9N3O2/c20-15-12-9-5-4-8-11(12)13-14(16(15)21)18-19(17-13)10-6-2-1-3-7-10/h1-9H
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n/an/a<40n/an/an/an/a7.0n/a



Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM54927
PNG
(4-(benzylamino)-1,2-naphthoquinone | 4-(benzylamin...)
Show SMILES O=C1C=C(NCc2ccccc2)c2ccccc2C1=O
Show InChI InChI=1S/C17H13NO2/c19-16-10-15(18-11-12-6-2-1-3-7-12)13-8-4-5-9-14(13)17(16)20/h1-10,18H,11H2
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Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 1


(Homo sapiens (human))
BDBM50438910
PNG
(CHEMBL1450796 | US9073941, 618)
Show SMILES Cc1ccc(cc1)-c1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C14H13N5O2/c1-8-4-6-9(7-5-8)11-15-10-12(19(3)17-11)16-14(21)18(2)13(10)20/h4-7H,1-3H3
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n/an/a 110n/an/an/an/an/an/a



Guru Jambheshwar University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 using biotinylated peptide with an acetylated FLAG sequence as substrate measured after 3 hr in presence of NAD+ by TR-FRET...


Eur J Med Chem 119: 45-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.063
BindingDB Entry DOI: 10.7270/Q2VH5QTW
More data for this
Ligand-Target Pair
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/a 161n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Tyrosine-Protein Phosphatase (CD45)


(Homo sapiens (Human))
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate


J Med Chem 44: 1777-93 (2001)


Article DOI: 10.1021/jm000447i
BindingDB Entry DOI: 10.7270/Q2X34WQQ
More data for this
Ligand-Target Pair
Trypanosoma brucei RNA editing ligase 1


(Trypanosoma brucei brucei)
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2P26WT9
More data for this
Ligand-Target Pair
Trypanosoma brucei RNA editing ligase 1


(Trypanosoma brucei brucei)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2P26WT9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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n/an/a 600n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cathepsin L


J Med Chem 44: 1777-93 (2001)


Article DOI: 10.1021/jm000447i
BindingDB Entry DOI: 10.7270/Q2X34WQQ
More data for this
Ligand-Target Pair
protein artemis isoform a


(Homo sapiens)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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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 CA...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2MC8XP5
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM188303
PNG
(US9073941, 903)
Show SMILES CC1(C)C2C(=NC1=O)c1ccccc1C(=O)C2=O
Show InChI InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
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Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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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 (2009)


BindingDB Entry DOI: 10.7270/Q2445JXV
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188303
PNG
(US9073941, 903)
Show SMILES CC1(C)C2C(=NC1=O)c1ccccc1C(=O)C2=O
Show InChI InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
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n/an/a 1.17E+3n/an/an/an/a7.0n/a



Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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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/Q2VQ314Z
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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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/Q2VQ314Z
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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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, ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RTC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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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, ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24748BK
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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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 (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,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 (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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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/Q2348HSG
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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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/Q2B56H4Q
More data for this
Ligand-Target Pair
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/a 1.51E+3n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate after 60 mins


J Med Chem 56: 6352-70 (2013)


Article DOI: 10.1021/jm400568p
BindingDB Entry DOI: 10.7270/Q2N017ZB
More data for this
Ligand-Target Pair
Phospholipase C, gamma 1


(Homo sapiens)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/a 1.51E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2NC5ZV0
More data for this
Ligand-Target Pair
cysteine protease ATG4B isoform a


(Homo sapiens)
BDBM50099737
PNG
(2-Amino-phenanthrene-9,10-dione | CHEMBL417727 | U...)
Show SMILES Nc1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H9NO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H,15H2
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n/an/a 1.56E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2BZ64H1
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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n/an/a 1.60E+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, ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RTC
More data for this
Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd)


(Mycobacterium tuberculosis)
BDBM188298
PNG
(US9073941, 803)
Show SMILES Oc1ccc(NCc2cc3ccccc3nc2O)cc1
Show InChI InChI=1S/C16H14N2O2/c19-14-7-5-13(6-8-14)17-10-12-9-11-3-1-2-4-15(11)18-16(12)20/h1-9,17,19H,10H2,(H,18,20)
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n/an/a 1.62E+3n/an/an/an/a7.0n/a



Academia Sinica

US Patent


Assay Description
The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
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