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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 445.4
BDBM68023
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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)
BDBM68023
PNG
(6-(1H-Benzoimidazol-2-ylsulfanylmethyl)-2-(6-metho...)
Show SMILES COc1ccc2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1
Show InChI InChI=1S/C22H19N7O2S/c1-12-15-10-14(31-2)7-8-16(15)25-20(23-12)29-21-24-13(9-19(30)28-21)11-32-22-26-17-5-3-4-6-18(17)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
KEGG

UniProtKB/SwissProt

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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 (2010)


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


(Mus musculus)
BDBM68023
PNG
(6-(1H-Benzoimidazol-2-ylsulfanylmethyl)-2-(6-metho...)
Show SMILES COc1ccc2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1
Show InChI InChI=1S/C22H19N7O2S/c1-12-15-10-14(31-2)7-8-16(15)25-20(23-12)29-21-24-13(9-19(30)28-21)11-32-22-26-17-5-3-4-6-18(17)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
KEGG

UniProtKB/SwissProt

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/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM68023
PNG
(6-(1H-Benzoimidazol-2-ylsulfanylmethyl)-2-(6-metho...)
Show SMILES COc1ccc2nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc(C)c2c1
Show InChI InChI=1S/C22H19N7O2S/c1-12-15-10-14(31-2)7-8-16(15)25-20(23-12)29-21-24-13(9-19(30)28-21)11-32-22-26-17-5-3-4-6-18(17)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
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