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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 383.8
BDBM66329
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem
PCBioAssay
n/an/a 6.12E+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
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
UniProtKB/TrEMBL

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UniChem
PCBioAssay
n/an/a 8.31E+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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2ZS2TZG
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
KEGG

UniProtKB/SwissProt

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UniChem
PCBioAssay
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 (2010)


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


(Mus musculus)
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem
PCBioAssay
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/Q28C9TQN
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a>8.00E+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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V12389
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a>8.00E+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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q27H1H3W
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a>8.00E+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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q23T9FQ1
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM66329
PNG
(2-[1-[(Z)-1-(2-chlorophenyl)-3-oxidanylidene-3-phe...)
Show SMILES Clc1ccccc1\C=C(/N1C=CC=CC1=C(C#N)C#N)C(=O)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C23H14ClN3O/c24-20-11-5-4-10-18(20)14-22(23(28)17-8-2-1-3-9-17)27-13-7-6-12-21(27)19(15-25)16-26/h1-14H/b22-14-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 7.34E+3n/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