BDBM40717 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)sulfanyl-1,3-benzothiazol-6-yl]ethanamide::2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide::2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-N-[2-[(2-keto-2-pyrrolidino-ethyl)thio]-1,3-benzothiazol-6-yl]acetamide::2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-N-[2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]-1,3-benzothiazol-6-yl]acetamide::2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl]-1,3-benzothiazol-6-yl}acetamide::MLS000325148::SMR000161095::cid_4111713

SMILES Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1

InChI Key InChIKey=IQNGNJMQIALRMC-UHFFFAOYSA-N

Data  5 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 40717   

LigandPNGBDBM40717(cid_4111713 | 2-{[5-(4-aminophenyl)-4-methyl-4H-1,...)
Affinity DataIC50: 1.82E+3nMAssay Description:NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/30/2011
Entry Details
PCBioAssay
TargetProtein-tyrosine kinase 2-beta(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM40717(cid_4111713 | 2-{[5-(4-aminophenyl)-4-methyl-4H-1,...)
Affinity DataIC50: 2.50E+3nMAssay Description:Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/28/2011
Entry Details
PCBioAssay
TargetFocal adhesion kinase 1(Human)
The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay
LigandPNGBDBM40717(cid_4111713 | 2-{[5-(4-aminophenyl)-4-methyl-4H-1,...)
Affinity DataIC50: 7.61E+3nMAssay Description:Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assa...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/11/2011
Entry Details
PCBioAssay
TargetGlycoprotein 42(HHV-4)
Emory University

Curated by PubChem BioAssay
LigandPNGBDBM40717(cid_4111713 | 2-{[5-(4-aminophenyl)-4-methyl-4H-1,...)
Affinity DataIC50: 1.46E+4nMAssay Description:NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Theodore Jardetzky; Northw...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/30/2011
Entry Details
PCBioAssay
TargetNuclear receptor subfamily 4 group A member 1(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM40717(cid_4111713 | 2-{[5-(4-aminophenyl)-4-methyl-4H-1,...)
Affinity DataIC50: 5.83E+4nMAssay Description:Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/6/2011
Entry Details
PCBioAssay