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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.4
BDBM60955
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 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
Cysteine protease ATG4B


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 6.89E+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
Intestinal-type alkaline phosphatase 1


(Rattus norvegicus (Rat))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 9.42E+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/Q2DB809V
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 1.68E+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 (2011)


BindingDB Entry DOI: 10.7270/Q26M35BC
More data for this
Ligand-Target Pair
26S proteasome non-ATPase regulatory subunit 14


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 1.94E+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
Prothrombin


(Bos taurus (Bovine))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 4.58E+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
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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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, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H130G1
More data for this
Ligand-Target Pair
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 1.22E+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) Center Affiliation: The Scripps Research Institute Ass...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2S46QKQ
More data for this
Ligand-Target Pair
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 [1-999,I813T]


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/a 1.22E+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) Center Affiliation: The Scripps Research Institute Ass...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2NC5ZV0
More data for this
Ligand-Target Pair
Alkaline phosphatase, germ cell type


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/an/an/a>1.00E+5n/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
Intestinal-type alkaline phosphatase


(Homo sapiens (Human))
BDBM60955
PNG
(4-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxidanylide...)
Show SMILES OC(=O)c1ccc(NC(=O)CN2C(=S)S\C(=C/c3ccco3)C2=O)cc1O
Show InChI InChI=1S/C17H12N2O6S2/c20-12-6-9(3-4-11(12)16(23)24)18-14(21)8-19-15(22)13(27-17(19)26)7-10-2-1-5-25-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-
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n/an/an/an/a>1.00E+5n/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