BDBM26545 1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}piperidine-3-thiol::Racemic::thiol-arylsulfonamide, 4d

SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N1CCCC(S)C1

InChI Key: InChIKey=NVJUVGMOOGFJLZ-UHFFFAOYSA-N

Data: 5 KI

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 5 hits for monomerid = 26545   

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))	BDBM26545 (1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}piperidin...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCCC(S)C1 Show InChI InChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	55	-9.80	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)
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM26545 (1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}piperidin...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCCC(S)C1 Show InChI InChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	90	-9.51	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				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
Collagenase 3 (Homo sapiens (Human))	BDBM26545 (1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}piperidin...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCCC(S)C1 Show InChI InChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	700	-8.31	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				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
Neutrophil collagenase (Homo sapiens (Human))	BDBM26545 (1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}piperidin...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCCC(S)C1 Show InChI InChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	800	-8.23	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM26545 (1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}piperidin...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCCC(S)C1 Show InChI InChI=1S/C15H19NO3S2/c1-2-3-11-19-13-6-8-15(9-7-13)21(17,18)16-10-4-5-14(20)12-16/h6-9,14,20H,4-5,10-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>3.00E+3	>-7.45	n/a	n/a	n/a	n/a	n/a	7.4	22
Vertex Pharmaceuticals					Assay Description A continuous assay was used in which the substrate is a synthetic peptide containing a fluorescent group (7-methoxycoumarin), which is quenched by en...				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