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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 413.3
BDBM50398

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

Found 8 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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
PDB
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UniChem

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n/an/a 1.69E+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: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4H


(Homo sapiens (Human))
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 2.66E+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 (2009)


BindingDB Entry DOI: 10.7270/Q26W98HW
More data for this
Ligand-Target Pair
Glycoprotein 42


(Human herpesvirus 4 type 2)
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 3.51E+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: Theodore Jardetzky; Northw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2057DCW
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PZ578V
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 7.83E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 7.83E+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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 1.00E+4n/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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Polyadenylate-binding protein 1


(Homo sapiens (Human))
BDBM50398
PNG
((4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydraziny...)
Show SMILES NC(=S)n1[n-]c(c(N=[NH+]c2cccc(c2)[N+]([O-])=O)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:7.6|
Show InChI InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8H,(H3,17,18,20,24,29)
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n/an/a 4.25E+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/Q2ZC819K
More data for this
Ligand-Target Pair