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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 429.4
BDBM46393
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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
Signal transducer and activator of transcription 3 [702-738,740-752]


(Homo sapiens (Human))
BDBM46393
PNG
(6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-[(4,7-dim...)
Show SMILES Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1
Show InChI InChI=1S/C22H19N7OS/c1-12-7-8-15-13(2)23-20(25-18(15)9-12)29-21-24-14(10-19(30)28-21)11-31-22-26-16-5-3-4-6-17(16)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
UniProtKB/SwissProt

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PCBioAssay
n/an/a 5.32E+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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2TQ5ZXW
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM46393
PNG
(6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-[(4,7-dim...)
Show SMILES Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1
Show InChI InChI=1S/C22H19N7OS/c1-12-7-8-15-13(2)23-20(25-18(15)9-12)29-21-24-14(10-19(30)28-21)11-31-22-26-16-5-3-4-6-17(16)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
PDB

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UniProtKB/SwissProt

antibodypedia
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n/an/a 9.90E+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)
BDBM46393
PNG
(6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-[(4,7-dim...)
Show SMILES Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1
Show InChI InChI=1S/C22H19N7OS/c1-12-7-8-15-13(2)23-20(25-18(15)9-12)29-21-24-14(10-19(30)28-21)11-31-22-26-16-5-3-4-6-17(16)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM46393
PNG
(6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-[(4,7-dim...)
Show SMILES Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1
Show InChI InChI=1S/C22H19N7OS/c1-12-7-8-15-13(2)23-20(25-18(15)9-12)29-21-24-14(10-19(30)28-21)11-31-22-26-16-5-3-4-6-17(16)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
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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
Signal transducer and activator of transcription 1-alpha/beta


(Homo sapiens (Human))
BDBM46393
PNG
(6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-[(4,7-dim...)
Show SMILES Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1
Show InChI InChI=1S/C22H19N7OS/c1-12-7-8-15-13(2)23-20(25-18(15)9-12)29-21-24-14(10-19(30)28-21)11-31-22-26-16-5-3-4-6-17(16)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
PDB
MMDB

NCI pathway
Reactome pathway
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UniProtKB/SwissProt

B.MOAD
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n/an/a>5.57E+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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2K935ZR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens (Human))
BDBM46393
PNG
(6-(1H-benzimidazol-2-ylsulfanylmethyl)-2-[(4,7-dim...)
Show SMILES Cc1ccc2c(C)nc(Nc3nc(CSc4nc5ccccc5[nH]4)cc(=O)[nH]3)nc2c1
Show InChI InChI=1S/C22H19N7OS/c1-12-7-8-15-13(2)23-20(25-18(15)9-12)29-21-24-14(10-19(30)28-21)11-31-22-26-16-5-3-4-6-17(16)27-22/h3-10H,11H2,1-2H3,(H,26,27)(H2,23,24,25,28,29,30)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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PC cid
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UniChem

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PCBioAssay
n/an/an/an/a 8.22E+4n/an/an/an/a



Sanford-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 (2009)


BindingDB Entry DOI: 10.7270/Q2N58JTN
More data for this
Ligand-Target Pair