BDBM227 (S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfanyl)-2-oxo-propylcarbamoyl]-4-methyl-thiophen-2-ylmethyl}-sulfamoyl)-2-hydroxy-benzoic Acid::5-{[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methyl]sulfanyl}-3-oxobutan-2-yl]carbamoyl}-4-methylthiophen-2-yl)methyl]sulfamoyl}-2-hydroxybenzoic acid::Heterocyclic deriv. 69b::Inhibitor 69b

SMILES Cc1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)sc1C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl

InChI Key InChIKey=PZMBYHSWPUMKMR-FQEVSTJZSA-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 = 227   

TargetCaspase-3(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  40nM ΔG°:  -10.1kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  710nM ΔG°:  -8.38kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  940nM ΔG°:  -8.22kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  2.40E+3nM ΔG°:  -7.66kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  2.70E+3nM ΔG°:  -7.59kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  2.70E+4nM ΔG°:  -6.23kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  3.60E+4nM ΔG°:  -6.06kcal/molepH: 7.4 T: 25°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(Human)
Sunesis Pharmaceuticals

LigandPNGBDBM227((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Affinity DataKi:  3.70E+4nM ΔG°:  -6.04kcal/molepH: 7.4 T: 25°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