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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
(Institution)
LigandTarget
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
pHTemp
°C
TNF-alpha-Converting Enzyme


(Homo sapiens (human))
BDBM26554
PNG
(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
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Article
PubMed
10 -10.8n/an/an/an/an/a7.522



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM26554
PNG
(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
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10n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase


(homo sapiens (human))
BDBM26554
PNG
(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
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1.30E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM26554
PNG
(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
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PubMed
1.30E+3 -7.94n/an/an/an/an/a7.422



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)

More data for this
Ligand-Target Pair
Matrix Metalloproteinase-13 (MMP-13)


(Homo sapiens (human))
BDBM26554
PNG
(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
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PubMed
1.70E+3 -7.79n/an/an/an/an/a7.422



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)

More data for this
Ligand-Target Pair
Matrix Metalloproteinase-13 (MMP-13)


(Homo sapiens (human))
BDBM26554
PNG
(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
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1.70E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM26554
PNG
(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
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>2.50E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP7


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM26554
PNG
(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
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PubMed
>2.50E+3>-7.56n/an/an/an/an/a7.422



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)

More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM26554
PNG
(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
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PubMed
2.70E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP8


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM26554
PNG
(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
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Article
PubMed
2.70E+3 -7.52n/an/an/an/an/a7.422



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)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM26554
PNG
(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
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Article
PubMed
6.30E+3n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM26554
PNG
(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
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Article
PubMed
6.30E+3 -7.02n/an/an/an/an/a7.422



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)

More data for this
Ligand-Target Pair