BDBM226 (S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfanyl)-2-oxo-propylcarbamoyl]thiophen-2-ylmethyl}sulfamoyl)-2-hydroxy-benzoic Acid::5-{[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxobutan-2-yl]carbamoyl}thiophen-2-yl)methyl]sulfamoyl}-2-hydroxybenzoic acid::Inhibitor 66b::Thiophene Scaffold 66b

SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl

InChI Key InChIKey=ZOVHWLRITDMPBF-IBGZPJMESA-N

Data  8 KI

  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 8 hits for monomerid = 226   

TargetCaspase-3(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  20nM ΔG°:  -10.5kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-7(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  130nM ΔG°:  -9.39kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-8(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  330nM ΔG°:  -8.84kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-1(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  3.20E+3nM ΔG°:  -7.49kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-6(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  9.70E+3nM ΔG°:  -6.83kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-5(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  6.30E+4nM ΔG°:  -5.73kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-2(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  6.40E+4nM ΔG°:  -5.72kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCaspase-4(Homo sapiens (Human))
Sunesis Pharmaceuticals

LigandPNGBDBM226((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  1.00E+5nM ΔG°:  -5.45kcal/molepH: 7.4 T: 2°CAssay Description:The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed