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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 402.4
BDBM66392
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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)
BDBM66392
PNG
(2,2-bis(4-methylphenyl)-N-(4-nitro-2-oxidanyl-phen...)
Show SMILES Cc1ccc(cc1)C1(CC1C(=O)Nc1ccc(cc1O)[N+]([O-])=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H22N2O4/c1-15-3-7-17(8-4-15)24(18-9-5-16(2)6-10-18)14-20(24)23(28)25-21-12-11-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
KEGG

UniProtKB/SwissProt

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UniChem

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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)
BDBM66392
PNG
(2,2-bis(4-methylphenyl)-N-(4-nitro-2-oxidanyl-phen...)
Show SMILES Cc1ccc(cc1)C1(CC1C(=O)Nc1ccc(cc1O)[N+]([O-])=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H22N2O4/c1-15-3-7-17(8-4-15)24(18-9-5-16(2)6-10-18)14-20(24)23(28)25-21-12-11-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM66392
PNG
(2,2-bis(4-methylphenyl)-N-(4-nitro-2-oxidanyl-phen...)
Show SMILES Cc1ccc(cc1)C1(CC1C(=O)Nc1ccc(cc1O)[N+]([O-])=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H22N2O4/c1-15-3-7-17(8-4-15)24(18-9-5-16(2)6-10-18)14-20(24)23(28)25-21-12-11-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
PDB

KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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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/Q2NK3CGB
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM66392
PNG
(2,2-bis(4-methylphenyl)-N-(4-nitro-2-oxidanyl-phen...)
Show SMILES Cc1ccc(cc1)C1(CC1C(=O)Nc1ccc(cc1O)[N+]([O-])=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H22N2O4/c1-15-3-7-17(8-4-15)24(18-9-5-16(2)6-10-18)14-20(24)23(28)25-21-12-11-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 4.01E+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