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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 385.4
BDBM33125
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM33125
PNG
(2-[1-[(Z)-1-(4-methoxyphenyl)-3-oxidanylidene-3-th...)
Show SMILES COc1ccc(\C=C(/N2C=CC=CC2=C(C#N)C#N)C(=O)c2cccs2)cc1 |c:9,11|
Show InChI InChI=1S/C22H15N3O2S/c1-27-18-9-7-16(8-10-18)13-20(22(26)21-6-4-12-28-21)25-11-3-2-5-19(25)17(14-23)15-24/h2-13H,1H3/b20-13-
KEGG

UniProtKB/SwissProt

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PCBioAssay
n/an/a 590n/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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM33125
PNG
(2-[1-[(Z)-1-(4-methoxyphenyl)-3-oxidanylidene-3-th...)
Show SMILES COc1ccc(\C=C(/N2C=CC=CC2=C(C#N)C#N)C(=O)c2cccs2)cc1 |c:9,11|
Show InChI InChI=1S/C22H15N3O2S/c1-27-18-9-7-16(8-10-18)13-20(22(26)21-6-4-12-28-21)25-11-3-2-5-19(25)17(14-23)15-24/h2-13H,1H3/b20-13-
KEGG

UniProtKB/SwissProt

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n/an/a 590n/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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM33125
PNG
(2-[1-[(Z)-1-(4-methoxyphenyl)-3-oxidanylidene-3-th...)
Show SMILES COc1ccc(\C=C(/N2C=CC=CC2=C(C#N)C#N)C(=O)c2cccs2)cc1 |c:9,11|
Show InChI InChI=1S/C22H15N3O2S/c1-27-18-9-7-16(8-10-18)13-20(22(26)21-6-4-12-28-21)25-11-3-2-5-19(25)17(14-23)15-24/h2-13H,1H3/b20-13-
PDB

KEGG

UniProtKB/SwissProt

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n/an/a 1.29E+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/Q2NK3CGB
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (Human))
BDBM33125
PNG
(2-[1-[(Z)-1-(4-methoxyphenyl)-3-oxidanylidene-3-th...)
Show SMILES COc1ccc(\C=C(/N2C=CC=CC2=C(C#N)C#N)C(=O)c2cccs2)cc1 |c:9,11|
Show InChI InChI=1S/C22H15N3O2S/c1-27-18-9-7-16(8-10-18)13-20(22(26)21-6-4-12-28-21)25-11-3-2-5-19(25)17(14-23)15-24/h2-13H,1H3/b20-13-
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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n/an/an/an/a 2.23E+3n/an/a7.44



NMMLSC

Curated by PubChem BioAssay


Assay Description
The multiplex is constructed by using beads for each protein target that have been labeled with varying intensities of red color, so that each assay ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CN728N
More data for this
Ligand-Target Pair
Orotidine 5'-phosphate decarboxylase


(Aspergillus niger)
BDBM33125
PNG
(2-[1-[(Z)-1-(4-methoxyphenyl)-3-oxidanylidene-3-th...)
Show SMILES COc1ccc(\C=C(/N2C=CC=CC2=C(C#N)C#N)C(=O)c2cccs2)cc1 |c:9,11|
Show InChI InChI=1S/C22H15N3O2S/c1-27-18-9-7-16(8-10-18)13-20(22(26)21-6-4-12-28-21)25-11-3-2-5-19(25)17(14-23)15-24/h2-13H,1H3/b20-13-
UniProtKB/SwissProt

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n/an/an/an/a>5.96E+4n/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 (SRISMC) Center Affiliation: The Scripps Research Institute, TS...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair