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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 511.3
BDBM67925
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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)
BDBM67925
PNG
(2-[2-(2,4-dichloro-5-isopropoxy-anilino)-2-keto-et...)
Show SMILES CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)Nc2cccc(c2)C(F)(F)F)c(Cl)cc1Cl
Show InChI InChI=1S/C20H19Cl2F3N2O4S/c1-11(2)31-17-8-16(14(21)7-15(17)22)27-19(29)10-32(30)9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)
KEGG

UniProtKB/SwissProt

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PC cid
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)
BDBM67925
PNG
(2-[2-(2,4-dichloro-5-isopropoxy-anilino)-2-keto-et...)
Show SMILES CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)Nc2cccc(c2)C(F)(F)F)c(Cl)cc1Cl
Show InChI InChI=1S/C20H19Cl2F3N2O4S/c1-11(2)31-17-8-16(14(21)7-15(17)22)27-19(29)10-32(30)9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
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 (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67925
PNG
(2-[2-(2,4-dichloro-5-isopropoxy-anilino)-2-keto-et...)
Show SMILES CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)Nc2cccc(c2)C(F)(F)F)c(Cl)cc1Cl
Show InChI InChI=1S/C20H19Cl2F3N2O4S/c1-11(2)31-17-8-16(14(21)7-15(17)22)27-19(29)10-32(30)9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
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 (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))
BDBM67925
PNG
(2-[2-(2,4-dichloro-5-isopropoxy-anilino)-2-keto-et...)
Show SMILES CC(C)Oc1cc(NC(=O)CS(=O)CC(=O)Nc2cccc(c2)C(F)(F)F)c(Cl)cc1Cl
Show InChI InChI=1S/C20H19Cl2F3N2O4S/c1-11(2)31-17-8-16(14(21)7-15(17)22)27-19(29)10-32(30)9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 3.23E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: Xinmin Xie Assay Provider Affiliation: Bioscience Division, SRI International, Menlo Park, CA Grant Title: HTS Assay for Cav3 T-Type ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2B856KG
More data for this
Ligand-Target Pair