BDBM26554 3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1-thiol::CHEMBL402747::thiol-aryl sulfone, 8b

SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)CCCS

InChI Key: InChIKey=CARKQNSZFCLNKM-UHFFFAOYSA-N

Data: 12 KI

PDB links: 1 PDB ID matches 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 12 hits for monomerid = 26554   

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))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	10	-10.8	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 (crystal)
ADAM17 (Homo sapiens (Human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of TACE				Bioorg Med Chem 16: 8781-94 (2008) Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Collagenase (homo sapiens (human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.30E+3	-7.94	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 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
Collagenase (homo sapiens (human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of MMP2				Bioorg Med Chem 16: 8781-94 (2008) Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2
					More data for this Ligand-Target Pair
Collagenase (Homo sapiens (human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.70E+3	-7.79	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 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
Collagenase (Homo sapiens (human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of MMP13				Bioorg Med Chem 16: 8781-94 (2008) Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2
					More data for this Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7) (Homo sapiens (Human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>2.50E+3	>-7.56	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 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
Matrix metalloproteinase-7 (MMP7) (Homo sapiens (Human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of MMP7				Bioorg Med Chem 16: 8781-94 (2008) Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2
					More data for this Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8) (Homo sapiens (human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of MMP8				Bioorg Med Chem 16: 8781-94 (2008) Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2
					More data for this Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8) (Homo sapiens (human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2.70E+3	-7.52	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 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
Collagenase (Homo sapiens (Human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Athens Curated by ChEMBL					Assay Description Inhibition of MMP9				Bioorg Med Chem 16: 8781-94 (2008) Article DOI: 10.1016/j.bmc.2008.08.058 BindingDB Entry DOI: 10.7270/Q2JD4WM2
					More data for this Ligand-Target Pair
Collagenase (Homo sapiens (Human))	BDBM26554 (3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...) Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	6.30E+3	-7.02	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 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