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	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 Inc					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)
Disintegrin and metalloproteinase domain-containing protein 17 (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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	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)
72 kDa type IV 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	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 Inc					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
72 kDa type IV 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 UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	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 3 (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 antibodypedia GoogleScholar	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 Inc					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 3 (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 antibodypedia GoogleScholar	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 antibodypedia GoogleScholar	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 Inc					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 antibodypedia GoogleScholar	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 antibodypedia GoogleScholar	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 antibodypedia GoogleScholar	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 Inc					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-9 (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 antibodypedia GoogleScholar	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
Matrix metalloproteinase-9 (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 antibodypedia GoogleScholar	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 Inc					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