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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 466.5
BDBM66406
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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)
BDBM66406
PNG
(2-[4-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl...)
Show SMILES COc1cc(\C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
Show InChI InChI=1S/C28H26N4O3/c1-18(2)21-8-4-5-9-22(21)30-27(33)17-35-25-13-12-19(15-26(25)34-3)14-20(16-29)28-31-23-10-6-7-11-24(23)32-28/h4-15,18H,17H2,1-3H3,(H,30,33)(H,31,32)/b20-14-
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 4.53E+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)
BDBM66406
PNG
(2-[4-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl...)
Show SMILES COc1cc(\C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
Show InChI InChI=1S/C28H26N4O3/c1-18(2)21-8-4-5-9-22(21)30-27(33)17-35-25-13-12-19(15-26(25)34-3)14-20(16-29)28-31-23-10-6-7-11-24(23)32-28/h4-15,18H,17H2,1-3H3,(H,30,33)(H,31,32)/b20-14-
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 4.53E+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))
BDBM66406
PNG
(2-[4-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl...)
Show SMILES COc1cc(\C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
Show InChI InChI=1S/C28H26N4O3/c1-18(2)21-8-4-5-9-22(21)30-27(33)17-35-25-13-12-19(15-26(25)34-3)14-20(16-29)28-31-23-10-6-7-11-24(23)32-28/h4-15,18H,17H2,1-3H3,(H,30,33)(H,31,32)/b20-14-
PDB

KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 5.00E+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-like protein 11


(Homo sapiens (Human))
BDBM66406
PNG
(2-[4-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl...)
Show SMILES COc1cc(\C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C(C)C
Show InChI InChI=1S/C28H26N4O3/c1-18(2)21-8-4-5-9-22(21)30-27(33)17-35-25-13-12-19(15-26(25)34-3)14-20(16-29)28-31-23-10-6-7-11-24(23)32-28/h4-15,18H,17H2,1-3H3,(H,30,33)(H,31,32)/b20-14-
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
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UniChem

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PCBioAssay
n/an/an/an/a 1.46E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair