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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 312.7
BDBM61665
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
KEGG

UniProtKB/SwissProt

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PCBioAssay
n/an/a 2.15E+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)
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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n/an/a 2.15E+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))
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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KEGG

UniProtKB/SwissProt

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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
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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UniProtKB/SwissProt

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n/an/a 1.10E+4n/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
Vacuolar aminopeptidase 1


(Saccharomyces cerevisiae)
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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UniProtKB/SwissProt

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n/an/an/an/a 691n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
Orotidine 5'-phosphate decarboxylase


(Aspergillus niger)
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
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n/an/an/an/a 4.89E+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
60S ribosomal protein L19-A


(Saccharomyces cerevisiae)
BDBM61665
PNG
(3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-...)
Show SMILES Cc1ccc(NN2C(=O)C=C(C2=O)c2ccc(Cl)cc2)cc1 |c:9|
Show InChI InChI=1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
PDB
MMDB

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B.MOAD
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n/an/an/an/a 1.28E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair