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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 455.5
BDBM68039
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68039
PNG
(MLS000417348 | N-[2-[4-(dimethylamino)phenyl]-2-(1...)
Show SMILES CN(C)c1ccc(cc1)C(CNS(=O)(=O)c1ccc(F)c(F)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H23F2N3O2S/c1-29(2)17-9-7-16(8-10-17)20(21-14-27-24-6-4-3-5-19(21)24)15-28-32(30,31)18-11-12-22(25)23(26)13-18/h3-14,20,27-28H,15H2,1-2H3
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 5.69E+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)
BDBM68039
PNG
(MLS000417348 | N-[2-[4-(dimethylamino)phenyl]-2-(1...)
Show SMILES CN(C)c1ccc(cc1)C(CNS(=O)(=O)c1ccc(F)c(F)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H23F2N3O2S/c1-29(2)17-9-7-16(8-10-17)20(21-14-27-24-6-4-3-5-19(21)24)15-28-32(30,31)18-11-12-22(25)23(26)13-18/h3-14,20,27-28H,15H2,1-2H3
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UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 5.69E+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))
BDBM68039
PNG
(MLS000417348 | N-[2-[4-(dimethylamino)phenyl]-2-(1...)
Show SMILES CN(C)c1ccc(cc1)C(CNS(=O)(=O)c1ccc(F)c(F)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H23F2N3O2S/c1-29(2)17-9-7-16(8-10-17)20(21-14-27-24-6-4-3-5-19(21)24)15-28-32(30,31)18-11-12-22(25)23(26)13-18/h3-14,20,27-28H,15H2,1-2H3
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
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UniChem

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PCBioAssay
n/an/a 7.72E+3n/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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68039
PNG
(MLS000417348 | N-[2-[4-(dimethylamino)phenyl]-2-(1...)
Show SMILES CN(C)c1ccc(cc1)C(CNS(=O)(=O)c1ccc(F)c(F)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H23F2N3O2S/c1-29(2)17-9-7-16(8-10-17)20(21-14-27-24-6-4-3-5-19(21)24)15-28-32(30,31)18-11-12-22(25)23(26)13-18/h3-14,20,27-28H,15H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM68039
PNG
(MLS000417348 | N-[2-[4-(dimethylamino)phenyl]-2-(1...)
Show SMILES CN(C)c1ccc(cc1)C(CNS(=O)(=O)c1ccc(F)c(F)c1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H23F2N3O2S/c1-29(2)17-9-7-16(8-10-17)20(21-14-27-24-6-4-3-5-19(21)24)15-28-32(30,31)18-11-12-22(25)23(26)13-18/h3-14,20,27-28H,15H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

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