BDBM26550 2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamido}-N-hydroxyacetamide::BMCL1844 Compound 1::CHEMBL321556::butynyloxy containing compound, 1
SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
InChI Key: InChIKey=DQDPBMDGDOPPLK-UHFFFAOYSA-N
PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | 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 (docked) | ||||||||||||
TNF-alpha-Converting Enzyme (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | 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 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) | ||||||||||||
Collagenase 3 (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 17 | -10.5 | 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)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 17 | -10.5 | 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 | |||||||||||||
72 kDa type IV collagenase (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 27 | -10.2 | 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)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 27 | -10.2 | 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 | |||||||||||||
Neutrophil collagenase (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 43 | -9.94 | 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 | |||||||||||||
Neutrophil collagenase (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 43 | -9.94 | 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 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 | |||||||||||||
Matrix metalloproteinase-9 (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents 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 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)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents 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 | |||||||||||||
Matrix metalloproteinase-7 (MMP7) (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 3.40E+3 | -7.38 | 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 | |||||||||||||
Matrix metalloproteinase-7 (MMP7) (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 3.40E+3 | -7.38 | 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-9 (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 309 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description In vitro inhibition of Matrix metalloprotein-9 | Bioorg Med Chem Lett 13: 2799-803 (2003) BindingDB Entry DOI: 10.7270/Q21N80H7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Interstitial collagenase (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description In vitro inhibition of Matrix metalloprotein 1 | Bioorg Med Chem Lett 13: 2799-803 (2003) BindingDB Entry DOI: 10.7270/Q21N80H7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description In vitro inhibition of tumor necrosis factor-alpha converting enzyme | Bioorg Med Chem Lett 13: 2799-803 (2003) BindingDB Entry DOI: 10.7270/Q21N80H7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Collagenase 3 (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 99 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description In vitro inhibition of Matrix metalloprotein 13 | Bioorg Med Chem Lett 13: 2799-803 (2003) BindingDB Entry DOI: 10.7270/Q21N80H7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Matrix metalloproteinase-9 (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 309 | n/a | n/a | n/a | n/a | n/a | n/a |
Pomona College Curated by ChEMBL | Assay Description Inhibition of MMP9 | Bioorg Med Chem 15: 2223-68 (2007) Article DOI: 10.1016/j.bmc.2007.01.011 BindingDB Entry DOI: 10.7270/Q2571DBD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Interstitial collagenase (Homo sapiens (Human)) | BDBM26550 (2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.91E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Pomona College Curated by ChEMBL | Assay Description Inhibition of MMP1 | Bioorg Med Chem 15: 2223-68 (2007) Article DOI: 10.1016/j.bmc.2007.01.011 BindingDB Entry DOI: 10.7270/Q2571DBD | |||||||||||
More data for this Ligand-Target Pair |