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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 325.7
BDBM68009
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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)
BDBM68009
PNG
(2-[(3-chloroanilino)methylene]-5-phenyl-cyclohexan...)
Show SMILES Clc1cccc(NC=C2C(=O)CC(CC2=O)c2ccccc2)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,;9.39,4.34,;10.16,5.67,;9.39,7.01,;7.85,7.01,;7.08,5.67,;4.41,-4.7,)|
Show InChI InChI=1S/C19H16ClNO2/c20-15-7-4-8-16(11-15)21-12-17-18(22)9-14(10-19(17)23)13-5-2-1-3-6-13/h1-8,11-12,14,21H,9-10H2/b17-12-
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.56E+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)
BDBM68009
PNG
(2-[(3-chloroanilino)methylene]-5-phenyl-cyclohexan...)
Show SMILES Clc1cccc(NC=C2C(=O)CC(CC2=O)c2ccccc2)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,;9.39,4.34,;10.16,5.67,;9.39,7.01,;7.85,7.01,;7.08,5.67,;4.41,-4.7,)|
Show InChI InChI=1S/C19H16ClNO2/c20-15-7-4-8-16(11-15)21-12-17-18(22)9-14(10-19(17)23)13-5-2-1-3-6-13/h1-8,11-12,14,21H,9-10H2/b17-12-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.56E+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))
BDBM68009
PNG
(2-[(3-chloroanilino)methylene]-5-phenyl-cyclohexan...)
Show SMILES Clc1cccc(NC=C2C(=O)CC(CC2=O)c2ccccc2)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,;9.39,4.34,;10.16,5.67,;9.39,7.01,;7.85,7.01,;7.08,5.67,;4.41,-4.7,)|
Show InChI InChI=1S/C19H16ClNO2/c20-15-7-4-8-16(11-15)21-12-17-18(22)9-14(10-19(17)23)13-5-2-1-3-6-13/h1-8,11-12,14,21H,9-10H2/b17-12-
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

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