BDBM26552 4-(but-2-yn-1-yloxy)-N-methyl-N-[(2S)-2-sulfanylpropyl]benzene-1-sulfonamide::butynyloxy containing compound, 3

SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N(C)C[C@H](C)S

InChI Key: InChIKey=VRZXDGCRBIXJPJ-LBPRGKRZSA-N

Data: 1 KI

PDB links: 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 26552   

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
TNF-alpha-Converting Enzyme (Homo sapiens (Human))	BDBM26552 (4-(but-2-yn-1-yloxy)-N-methyl-N-[(2S)-2-sulfanylpr...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)C[C@H](C)S |r| Show InChI InChI=1S/C14H19NO3S2/c1-4-5-10-18-13-6-8-14(9-7-13)20(16,17)15(3)11-12(2)19/h6-9,12,19H,10-11H2,1-3H3/t12-/m0/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	27	-10.2	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 17: 2250-3 (2007) Article DOI: 10.1016/j.bmcl.2007.01.064 BindingDB Entry DOI: 10.7270/Q2DV1H67
					More data for this Ligand-Target Pair				3D Structure (docked)