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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 504.3
BDBM61181

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

Found 5 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))
BDBM61181
PNG
(2-(2,4-dichlorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H...)
Show SMILES Oc1c2C(N=C(C3C(=O)c4ccccc4C3=O)c2c(O)n1-c1ccc(Cl)cc1Cl)c1ccccn1 |t:4,(14.45,.48,;12.91,.49,;12.01,1.73,;12.01,3.27,;10.55,3.74,;9.64,2.5,;8.1,2.5,;7.2,1.26,;7.68,-.21,;5.75,1.73,;4.41,.96,;3.08,1.73,;3.08,3.27,;4.41,4.04,;5.75,3.27,;7.2,3.74,;7.68,5.2,;10.55,1.25,;10.55,-.28,;9.31,-1.19,;12.01,-.75,;12.49,-2.22,;13.99,-2.54,;14.47,-4,;13.44,-5.14,;13.91,-6.61,;11.93,-4.82,;11.45,-3.36,;9.95,-3.04,;13.26,4.17,;14.67,3.55,;15.91,4.45,;15.75,5.98,;14.34,6.61,;13.1,5.7,)|
Show InChI InChI=1S/C26H15Cl2N3O4/c27-12-8-9-17(15(28)11-12)31-25(34)18-19(26(31)35)22(30-21(18)16-7-3-4-10-29-16)20-23(32)13-5-1-2-6-14(13)24(20)33/h1-11,20-21,34-35H
PDB

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n/an/a 5.35E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM61181
PNG
(2-(2,4-dichlorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H...)
Show SMILES Oc1c2C(N=C(C3C(=O)c4ccccc4C3=O)c2c(O)n1-c1ccc(Cl)cc1Cl)c1ccccn1 |t:4,(14.45,.48,;12.91,.49,;12.01,1.73,;12.01,3.27,;10.55,3.74,;9.64,2.5,;8.1,2.5,;7.2,1.26,;7.68,-.21,;5.75,1.73,;4.41,.96,;3.08,1.73,;3.08,3.27,;4.41,4.04,;5.75,3.27,;7.2,3.74,;7.68,5.2,;10.55,1.25,;10.55,-.28,;9.31,-1.19,;12.01,-.75,;12.49,-2.22,;13.99,-2.54,;14.47,-4,;13.44,-5.14,;13.91,-6.61,;11.93,-4.82,;11.45,-3.36,;9.95,-3.04,;13.26,4.17,;14.67,3.55,;15.91,4.45,;15.75,5.98,;14.34,6.61,;13.1,5.7,)|
Show InChI InChI=1S/C26H15Cl2N3O4/c27-12-8-9-17(15(28)11-12)31-25(34)18-19(26(31)35)22(30-21(18)16-7-3-4-10-29-16)20-23(32)13-5-1-2-6-14(13)24(20)33/h1-11,20-21,34-35H
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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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 (2010)


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


(Mus musculus)
BDBM61181
PNG
(2-(2,4-dichlorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H...)
Show SMILES Oc1c2C(N=C(C3C(=O)c4ccccc4C3=O)c2c(O)n1-c1ccc(Cl)cc1Cl)c1ccccn1 |t:4,(14.45,.48,;12.91,.49,;12.01,1.73,;12.01,3.27,;10.55,3.74,;9.64,2.5,;8.1,2.5,;7.2,1.26,;7.68,-.21,;5.75,1.73,;4.41,.96,;3.08,1.73,;3.08,3.27,;4.41,4.04,;5.75,3.27,;7.2,3.74,;7.68,5.2,;10.55,1.25,;10.55,-.28,;9.31,-1.19,;12.01,-.75,;12.49,-2.22,;13.99,-2.54,;14.47,-4,;13.44,-5.14,;13.91,-6.61,;11.93,-4.82,;11.45,-3.36,;9.95,-3.04,;13.26,4.17,;14.67,3.55,;15.91,4.45,;15.75,5.98,;14.34,6.61,;13.1,5.7,)|
Show InChI InChI=1S/C26H15Cl2N3O4/c27-12-8-9-17(15(28)11-12)31-25(34)18-19(26(31)35)22(30-21(18)16-7-3-4-10-29-16)20-23(32)13-5-1-2-6-14(13)24(20)33/h1-11,20-21,34-35H
KEGG

UniProtKB/SwissProt

GoogleScholar
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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
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM61181
PNG
(2-(2,4-dichlorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H...)
Show SMILES Oc1c2C(N=C(C3C(=O)c4ccccc4C3=O)c2c(O)n1-c1ccc(Cl)cc1Cl)c1ccccn1 |t:4,(14.45,.48,;12.91,.49,;12.01,1.73,;12.01,3.27,;10.55,3.74,;9.64,2.5,;8.1,2.5,;7.2,1.26,;7.68,-.21,;5.75,1.73,;4.41,.96,;3.08,1.73,;3.08,3.27,;4.41,4.04,;5.75,3.27,;7.2,3.74,;7.68,5.2,;10.55,1.25,;10.55,-.28,;9.31,-1.19,;12.01,-.75,;12.49,-2.22,;13.99,-2.54,;14.47,-4,;13.44,-5.14,;13.91,-6.61,;11.93,-4.82,;11.45,-3.36,;9.95,-3.04,;13.26,4.17,;14.67,3.55,;15.91,4.45,;15.75,5.98,;14.34,6.61,;13.1,5.7,)|
Show InChI InChI=1S/C26H15Cl2N3O4/c27-12-8-9-17(15(28)11-12)31-25(34)18-19(26(31)35)22(30-21(18)16-7-3-4-10-29-16)20-23(32)13-5-1-2-6-14(13)24(20)33/h1-11,20-21,34-35H
PDB
MMDB

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n/an/a 1.51E+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, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
SUMO-conjugating enzyme UBC9


(Homo sapiens (Human))
BDBM61181
PNG
(2-(2,4-dichlorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H...)
Show SMILES Oc1c2C(N=C(C3C(=O)c4ccccc4C3=O)c2c(O)n1-c1ccc(Cl)cc1Cl)c1ccccn1 |t:4,(14.45,.48,;12.91,.49,;12.01,1.73,;12.01,3.27,;10.55,3.74,;9.64,2.5,;8.1,2.5,;7.2,1.26,;7.68,-.21,;5.75,1.73,;4.41,.96,;3.08,1.73,;3.08,3.27,;4.41,4.04,;5.75,3.27,;7.2,3.74,;7.68,5.2,;10.55,1.25,;10.55,-.28,;9.31,-1.19,;12.01,-.75,;12.49,-2.22,;13.99,-2.54,;14.47,-4,;13.44,-5.14,;13.91,-6.61,;11.93,-4.82,;11.45,-3.36,;9.95,-3.04,;13.26,4.17,;14.67,3.55,;15.91,4.45,;15.75,5.98,;14.34,6.61,;13.1,5.7,)|
Show InChI InChI=1S/C26H15Cl2N3O4/c27-12-8-9-17(15(28)11-12)31-25(34)18-19(26(31)35)22(30-21(18)16-7-3-4-10-29-16)20-23(32)13-5-1-2-6-14(13)24(20)33/h1-11,20-21,34-35H
PDB
MMDB

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n/an/a 3.47E+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, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair