BDBM26543 (3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrrolidine-3-thiol::BMCL1844 Compound 2::thiol-arylsulfonamide, 4b
SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1
InChI Key: InChIKey=BLIQFUCBRCDFAI-CYBMUJFWSA-N
Data: 12 KI
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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Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 28 | -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) | ||||||||||||
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q] (Homo sapiens (Human)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 28 | -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 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) | ||||||||||||
Matrix metalloproteinase-9 (Homo sapiens (Human)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 200 | -9.04 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 200 | -9.04 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 1.20E+3 | -7.99 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 1.20E+3 | -7.99 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 1.90E+3 | -7.72 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 1.90E+3 | -7.72 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 5.00E+3 | -7.15 | 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)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 5.00E+3 | -7.15 | 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 | |||||||||||||
Matrilysin (Homo sapiens (Human)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | >6.00E+3 | >-7.05 | 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 | |||||||||||||
Matrilysin (Homo sapiens (Human)) | BDBM26543 ((3R)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrr...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | >6.00E+3 | >-7.05 | 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 |