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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 208.1
BDBM46141
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Wt: 230.2
BDBM49575
Wt: 250.2
BDBM55726
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Wt: 223.3
BDBM58947
Wt: 238.3
BDBM76154
Wt: 237.2
BDBM83759
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Wt: 192.2
BDBM88935
Wt: 211.2
BDBM88937
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Wt: 164.2
BDBM89017
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Wt: 251.3
BDBM88837
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Wt: 212.2
BDBM88908
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Wt: 213.2
BDBM88884
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Wt: 247.3
BDBM88922
Wt: 216.2
BDBM50132130
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Wt: 161.2
BDBM224013
Displayed 1 to 15 (of 398 total )  |  Next  |  Last  >>

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

Found 56 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
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50132130
PNG
(7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carb...)
Show SMILES COc1ccc2c3CCNC(C)c3[nH]c2c1
Show InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand


J Med Chem 46: 3930-7 (2003)


Article DOI: 10.1021/jm030080s
BindingDB Entry DOI: 10.7270/Q2V1245C
More data for this
Ligand-Target Pair
nuclear receptor subfamily 0 group B member 1


(Homo sapiens)
BDBM88837
PNG
(2-[(E)-2-(3-methyl-2-thienyl)vinyl]quinoline | 2-[...)
Show SMILES Cc1ccsc1\C=C\c1ccc2ccccc2n1
Show InChI InChI=1S/C16H13NS/c1-12-10-11-18-16(12)9-8-14-7-6-13-4-2-3-5-15(13)17-14/h2-11H,1H3/b9-8+
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n/an/a>278n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q23777B0
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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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: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 1.31E+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 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4GWX
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM83759
PNG
((2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)ami...)
Show SMILES Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
Show InChI InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human APE1 expressed in Escherichia coli rosetta using fluorescein-dabcyl-containing oligonucleotide as substrate after 5 mins by fluor...


J Med Chem 55: 3101-12 (2012)


Article DOI: 10.1021/jm201537d
BindingDB Entry DOI: 10.7270/Q2V98941
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 1.58E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZRN
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM224013
PNG
(8-Mercaptoquinoline (8TQ))
Show SMILES Sc1cccc2cccnc12
Show InChI InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
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n/an/a 2.40E+3n/an/an/an/a7.530



California Institute of Technology



Assay Description
Fluorescence polarization assays were performed in low-volume 384-well solid black plates (Molecular Devices) in quadruplicate. The assays were perfo...


Nat Chem Biol 13: 486-493 (2017)


Article DOI: 10.1038/nchembio.2326
BindingDB Entry DOI: 10.7270/Q24J0D0B
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM89017
PNG
((4-aminophenyl)-diethyl-amine | 4-N,4-N-diethylben...)
Show SMILES CCN(CC)c1ccc(N)cc1
Show InChI InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
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n/an/a 4.69E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM89017
PNG
((4-aminophenyl)-diethyl-amine | 4-N,4-N-diethylben...)
Show SMILES CCN(CC)c1ccc(N)cc1
Show InChI InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
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n/an/a 5.11E+3n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
neutrophil cytosolic factor 1


(Homo sapiens)
BDBM55726
PNG
(1-[2-fluoranyl-5-methyl-4-[(Z)-2-nitroethenyl]phen...)
Show SMILES Cc1cc(N2CCCC2)c(F)cc1\C=C/[N+]([O-])=O
Show InChI InChI=1S/C13H15FN2O2/c1-10-8-13(15-5-2-3-6-15)12(14)9-11(10)4-7-16(17)18/h4,7-9H,2-3,5-6H2,1H3/b7-4-
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n/an/a 6.50E+3n/an/an/an/an/an/a



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: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM49575
PNG
(1-(4-nitrophenyl)-2-[(Z)-2-pyrrolylidenemethyl]hyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)N=[NH+]Cc1ccc[n-]1
Show InChI InChI=1S/C11H9N4O2/c16-15(17)11-5-3-9(4-6-11)14-13-8-10-2-1-7-12-10/h1-7H,8H2/q-1/p+1
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n/an/a 8.96E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM49575
PNG
(1-(4-nitrophenyl)-2-[(Z)-2-pyrrolylidenemethyl]hyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)N=[NH+]Cc1ccc[n-]1
Show InChI InChI=1S/C11H9N4O2/c16-15(17)11-5-3-9(4-6-11)14-13-8-10-2-1-7-12-10/h1-7H,8H2/q-1/p+1
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n/an/a 9.84E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 9.99E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
MKP-3


(Rattus norvegicus)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Sanford-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/Q2W66J6B
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM83759
PNG
((2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)ami...)
Show SMILES Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
Show InChI InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
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n/an/a 1.31E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM50132130
PNG
(7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carb...)
Show SMILES COc1ccc2c3CCNC(C)c3[nH]c2c1
Show InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3
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n/an/a 1.37E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM55726
PNG
(1-[2-fluoranyl-5-methyl-4-[(Z)-2-nitroethenyl]phen...)
Show SMILES Cc1cc(N2CCCC2)c(F)cc1\C=C/[N+]([O-])=O
Show InChI InChI=1S/C13H15FN2O2/c1-10-8-13(15-5-2-3-6-15)12(14)9-11(10)4-7-16(17)18/h4,7-9H,2-3,5-6H2,1H3/b7-4-
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n/an/a 1.47E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM50132130
PNG
(7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-beta-carb...)
Show SMILES COc1ccc2c3CCNC(C)c3[nH]c2c1
Show InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3
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n/an/a 1.79E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88884
PNG
((E)-3-(4-aminophenyl)-1-(2-furanyl)-2-propen-1-one...)
Show SMILES Nc1ccc(\C=C\C(=O)c2ccco2)cc1
Show InChI InChI=1S/C13H11NO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H,14H2/b8-5+
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n/an/a 1.80E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88922
PNG
((2E)-2-[2-keto-2-(o-tolyl)ethylidene]-3-methyl-thi...)
Show SMILES CN1C(=O)CSC1=CC(=O)c1ccccc1C
Show InChI InChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3
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n/an/a 1.89E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM55726
PNG
(1-[2-fluoranyl-5-methyl-4-[(Z)-2-nitroethenyl]phen...)
Show SMILES Cc1cc(N2CCCC2)c(F)cc1\C=C/[N+]([O-])=O
Show InChI InChI=1S/C13H15FN2O2/c1-10-8-13(15-5-2-3-6-15)12(14)9-11(10)4-7-16(17)18/h4,7-9H,2-3,5-6H2,1H3/b7-4-
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n/an/a 2.00E+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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM58947
PNG
((2-Amino-5-methyl-thiophen-3-yl)-thiophen-2-yl-met...)
Show SMILES Cc1cc(C(=O)c2cccs2)c(N)s1
Show InChI InChI=1S/C10H9NOS2/c1-6-5-7(10(11)14-6)9(12)8-3-2-4-13-8/h2-5H,11H2,1H3
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n/an/a 2.05E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 2.22E+4n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2474894
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88837
PNG
(2-[(E)-2-(3-methyl-2-thienyl)vinyl]quinoline | 2-[...)
Show SMILES Cc1ccsc1\C=C\c1ccc2ccccc2n1
Show InChI InChI=1S/C16H13NS/c1-12-10-11-18-16(12)9-8-14-7-6-13-4-2-3-5-15(13)17-14/h2-11H,1H3/b9-8+
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n/an/a 2.34E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM76154
PNG
((5Z)-5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-...)
Show SMILES Cc1cc(C=C2SC(S)=NC2=O)c(C)[nH]1
Show InChI InChI=1S/C10H10N2OS2/c1-5-3-7(6(2)11-5)4-8-9(13)12-10(14)15-8/h3-4,11H,1-2H3,(H,12,13,14)/b8-4-
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n/an/a 2.65E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88884
PNG
((E)-3-(4-aminophenyl)-1-(2-furanyl)-2-propen-1-one...)
Show SMILES Nc1ccc(\C=C\C(=O)c2ccco2)cc1
Show InChI InChI=1S/C13H11NO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H,14H2/b8-5+
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n/an/a 2.75E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM58947
PNG
((2-Amino-5-methyl-thiophen-3-yl)-thiophen-2-yl-met...)
Show SMILES Cc1cc(C(=O)c2cccs2)c(N)s1
Show InChI InChI=1S/C10H9NOS2/c1-6-5-7(10(11)14-6)9(12)8-3-2-4-13-8/h2-5H,11H2,1H3
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n/an/a 2.82E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88837
PNG
(2-[(E)-2-(3-methyl-2-thienyl)vinyl]quinoline | 2-[...)
Show SMILES Cc1ccsc1\C=C\c1ccc2ccccc2n1
Show InChI InChI=1S/C16H13NS/c1-12-10-11-18-16(12)9-8-14-7-6-13-4-2-3-5-15(13)17-14/h2-11H,1H3/b9-8+
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n/an/a 2.93E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88937
PNG
(4-[2-(1-methyl-4-pyridinylidene)ethylidene]-1-cycl...)
Show SMILES CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
Show InChI InChI=1S/C14H13NO/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2-11H,1H3
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n/an/a 3.12E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM83759
PNG
((2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)ami...)
Show SMILES Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
Show InChI InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
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n/an/a 3.20E+4n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay


J Med Chem 55: 3101-12 (2012)


Article DOI: 10.1021/jm201537d
BindingDB Entry DOI: 10.7270/Q2V98941
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM76154
PNG
((5Z)-5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-...)
Show SMILES Cc1cc(C=C2SC(S)=NC2=O)c(C)[nH]1
Show InChI InChI=1S/C10H10N2OS2/c1-5-3-7(6(2)11-5)4-8-9(13)12-10(14)15-8/h3-4,11H,1-2H3,(H,12,13,14)/b8-4-
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n/an/a 3.30E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88908
PNG
(1-(5-nitro-2-thienyl)piperidine | 1-(5-nitro-2-thi...)
Show SMILES [O-][N+](=O)c1ccc(s1)N1CCCCC1
Show InChI InChI=1S/C9H12N2O2S/c12-11(13)9-5-4-8(14-9)10-6-2-1-3-7-10/h4-5H,1-3,6-7H2
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n/an/a 3.61E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88922
PNG
((2E)-2-[2-keto-2-(o-tolyl)ethylidene]-3-methyl-thi...)
Show SMILES CN1C(=O)CSC1=CC(=O)c1ccccc1C
Show InChI InChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11(15)7-13-14(2)12(16)8-17-13/h3-7H,8H2,1-2H3
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n/an/a 3.73E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
26S Proteasome regulatory subunit Rpn11 (Rpn11)


(Homo sapiens (Human))
BDBM88935
PNG
((5,6-dimethyl-1H-benzimidazol-2-yl)methanethiol | ...)
Show SMILES Cc1cc2nc(CS)[nH]c2cc1C
Show InChI InChI=1S/C10H12N2S/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)
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n/an/a 5.11E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2PC30Z9
More data for this
Ligand-Target Pair
large T antigen


(Simian virus 40)
BDBM58947
PNG
((2-Amino-5-methyl-thiophen-3-yl)-thiophen-2-yl-met...)
Show SMILES Cc1cc(C(=O)c2cccs2)c(N)s1
Show InChI InChI=1S/C10H9NOS2/c1-6-5-7(10(11)14-6)9(12)8-3-2-4-13-8/h2-5H,11H2,1H3
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n/an/a 5.18E+4n/an/an/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
A biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to identify compounds that inhibit the ATPase activity of Tag Southern Re...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2M61HQ8
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 5.37E+4n/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) Affiliation: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 5.91E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88937
PNG
(4-[2-(1-methyl-4-pyridinylidene)ethylidene]-1-cycl...)
Show SMILES CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
Show InChI InChI=1S/C14H13NO/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2-11H,1H3
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n/an/a 6.27E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
eukaryotic translation initiation factor 4 gamma, 1 isoform 4


(Homo sapiens)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 6.40E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation NIH Molecular Libraries Screening Centers Network [MLSC...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2RN3686
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM88837
PNG
(2-[(E)-2-(3-methyl-2-thienyl)vinyl]quinoline | 2-[...)
Show SMILES Cc1ccsc1\C=C\c1ccc2ccccc2n1
Show InChI InChI=1S/C16H13NS/c1-12-10-11-18-16(12)9-8-14-7-6-13-4-2-3-5-15(13)17-14/h2-11H,1H3/b9-8+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZG6QV9
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88908
PNG
(1-(5-nitro-2-thienyl)piperidine | 1-(5-nitro-2-thi...)
Show SMILES [O-][N+](=O)c1ccc(s1)N1CCCCC1
Show InChI InChI=1S/C9H12N2O2S/c12-11(13)9-5-4-8(14-9)10-6-2-1-3-7-10/h4-5H,1-3,6-7H2
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n/an/a 6.80E+4n/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, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
large T antigen


(Simian virus 40)
BDBM46141
PNG
(1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione | 1...)
Show SMILES O=C1CC(=O)N(Cc2ccco2)C(=O)N1
Show InChI InChI=1S/C9H8N2O4/c12-7-4-8(13)11(9(14)10-7)5-6-2-1-3-15-6/h1-3H,4-5H2,(H,10,12,14)
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n/an/a 7.63E+4n/an/an/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
A biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to identify compounds that inhibit the ATPase activity of Tag Southern Re...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2M61HQ8
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM83759
PNG
((2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)ami...)
Show SMILES Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
Show InChI InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
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n/an/a>9.90E+4n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2NC5ZRN
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM83759
PNG
((2,4,9-trimethylbenzo[b][1,8]naphthyridin-5-yl)ami...)
Show SMILES Cc1cc(C)c2c(N)c3cccc(C)c3nc2n1
Show InChI InChI=1S/C15H15N3/c1-8-5-4-6-11-13(16)12-9(2)7-10(3)17-15(12)18-14(8)11/h4-7H,1-3H3,(H2,16,17,18)
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n/an/a>1.00E+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 (SBMRI, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
Thrombin


(Bos taurus (Bovine))
BDBM88935
PNG
((5,6-dimethyl-1H-benzimidazol-2-yl)methanethiol | ...)
Show SMILES Cc1cc2nc(CS)[nH]c2cc1C
Show InChI InChI=1S/C10H12N2S/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)
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n/an/a>1.00E+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 (SBMRI, La Jolla, CA...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM286J
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM49575
PNG
(1-(4-nitrophenyl)-2-[(Z)-2-pyrrolylidenemethyl]hyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)N=[NH+]Cc1ccc[n-]1
Show InChI InChI=1S/C11H9N4O2/c16-15(17)11-5-3-9(4-6-11)14-13-8-10-2-1-7-12-10/h1-7H,8H2/q-1/p+1
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KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem
n/an/a>1.19E+5n/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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
large T antigen


(Simian virus 40)
BDBM58947
PNG
((2-Amino-5-methyl-thiophen-3-yl)-thiophen-2-yl-met...)
Show SMILES Cc1cc(C(=O)c2cccs2)c(N)s1
Show InChI InChI=1S/C10H9NOS2/c1-6-5-7(10(11)14-6)9(12)8-3-2-4-13-8/h2-5H,11H2,1H3
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Patents


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n/an/an/an/a 3.58E+4n/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
Southern Research's Specialized Biocontainment Screening Center (SRSBSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Librarie...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2ZK5F47
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM76154
PNG
((5Z)-5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-...)
Show SMILES Cc1cc(C=C2SC(S)=NC2=O)c(C)[nH]1
Show InChI InChI=1S/C10H10N2OS2/c1-5-3-7(6(2)11-5)4-8-9(13)12-10(14)15-8/h3-4,11H,1-2H3,(H,12,13,14)/b8-4-
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DrugBank
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n/an/an/an/a 6.11E+4n/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/Q2SJ1J25
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM76154
PNG
((5Z)-5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-...)
Show SMILES Cc1cc(C=C2SC(S)=NC2=O)c(C)[nH]1
Show InChI InChI=1S/C10H10N2OS2/c1-5-3-7(6(2)11-5)4-8-9(13)12-10(14)15-8/h3-4,11H,1-2H3,(H,12,13,14)/b8-4-
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UniProtKB/SwissProt

DrugBank
GoogleScholar
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UniChem

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n/an/an/an/a 5.81E+4n/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/Q2J101NV
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM76154
PNG
((5Z)-5-[(2,5-dimethyl-1H-pyrrol-3-yl)methylene]-2-...)
Show SMILES Cc1cc(C=C2SC(S)=NC2=O)c(C)[nH]1
Show InChI InChI=1S/C10H10N2OS2/c1-5-3-7(6(2)11-5)4-8-9(13)12-10(14)15-8/h3-4,11H,1-2H3,(H,12,13,14)/b8-4-
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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UniChem

Similars

n/an/an/an/a 6.80E+4n/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/Q29G5K8R
More data for this
Ligand-Target Pair
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