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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 360.2
BDBM67992
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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)
BDBM67992
PNG
(2-[(3-chloroanilino)methylene]-5-(3-chlorophenyl)c...)
Show SMILES Clc1cccc(NC=C2C(=O)CC(CC2=O)c2cccc(Cl)c2)c1 |(3.08,-7.01,;4.41,-6.24,;5.75,-7.01,;7.08,-6.24,;7.08,-4.7,;5.75,-3.93,;5.75,-2.39,;7.08,-1.62,;7.08,-.08,;5.75,.69,;4.41,-.08,;5.75,2.23,;7.08,3,;8.41,2.23,;8.41,.69,;9.75,-.08,;7.85,4.34,;7.08,5.67,;7.85,7.01,;9.39,7.01,;10.16,5.67,;11.7,5.67,;9.39,4.34,;4.41,-4.7,)|
Show InChI InChI=1S/C19H15Cl2NO2/c20-14-4-1-3-12(7-14)13-8-18(23)17(19(24)9-13)11-22-16-6-2-5-15(21)10-16/h1-7,10-11,13,22H,8-9H2/b17-11-
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UniProtKB/SwissProt

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PC sid
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)
BDBM67992
PNG
(2-[(3-chloroanilino)methylene]-5-(3-chlorophenyl)c...)
Show SMILES Clc1cccc(NC=C2C(=O)CC(CC2=O)c2cccc(Cl)c2)c1 |(3.08,-7.01,;4.41,-6.24,;5.75,-7.01,;7.08,-6.24,;7.08,-4.7,;5.75,-3.93,;5.75,-2.39,;7.08,-1.62,;7.08,-.08,;5.75,.69,;4.41,-.08,;5.75,2.23,;7.08,3,;8.41,2.23,;8.41,.69,;9.75,-.08,;7.85,4.34,;7.08,5.67,;7.85,7.01,;9.39,7.01,;10.16,5.67,;11.7,5.67,;9.39,4.34,;4.41,-4.7,)|
Show InChI InChI=1S/C19H15Cl2NO2/c20-14-4-1-3-12(7-14)13-8-18(23)17(19(24)9-13)11-22-16-6-2-5-15(21)10-16/h1-7,10-11,13,22H,8-9H2/b17-11-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

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))
BDBM67992
PNG
(2-[(3-chloroanilino)methylene]-5-(3-chlorophenyl)c...)
Show SMILES Clc1cccc(NC=C2C(=O)CC(CC2=O)c2cccc(Cl)c2)c1 |(3.08,-7.01,;4.41,-6.24,;5.75,-7.01,;7.08,-6.24,;7.08,-4.7,;5.75,-3.93,;5.75,-2.39,;7.08,-1.62,;7.08,-.08,;5.75,.69,;4.41,-.08,;5.75,2.23,;7.08,3,;8.41,2.23,;8.41,.69,;9.75,-.08,;7.85,4.34,;7.08,5.67,;7.85,7.01,;9.39,7.01,;10.16,5.67,;11.7,5.67,;9.39,4.34,;4.41,-4.7,)|
Show InChI InChI=1S/C19H15Cl2NO2/c20-14-4-1-3-12(7-14)13-8-18(23)17(19(24)9-13)11-22-16-6-2-5-15(21)10-16/h1-7,10-11,13,22H,8-9H2/b17-11-
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

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