BDBM26553 2-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}ethane-1-thiol::thiol-aryl sulfone, 8a
SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)CCS
InChI Key: InChIKey=ARGOMDGUBFAFLZ-UHFFFAOYSA-N
Data: 1 KI
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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TNF-alpha-Converting Enzyme (Homo sapiens (Human)) | BDBM26553 (2-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}ethane-1-...) | PDB MMDB B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 8 | -10.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Vertex Pharmaceuticals | Assay Description The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep... | Bioorg Med Chem Lett 18: 44-8 (2008) Article DOI: 10.1016/j.bmcl.2007.11.014 BindingDB Entry DOI: 10.7270/Q2930RH8 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) |