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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 421.3
BDBM68014
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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))
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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UniChem

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PCBioAssay
n/an/a 5.76E+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)
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
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UniChem

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PCBioAssay
n/an/a 6.96E+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)
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 6.96E+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
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem

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PCBioAssay
n/an/a 1.17E+4n/an/an/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 (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2930RT9
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 6.95E+4n/an/an/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 (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2DV1HJQ
More data for this
Ligand-Target Pair
Orotidine 5'-phosphate decarboxylase


(Aspergillus niger)
BDBM68014
PNG
(4-chloranyl-N-[2-[(4-chlorophenyl)amino]-2-phenyl-...)
Show SMILES Clc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>5.97E+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