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BDBM23498 (3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide::CHEMBL207729::TMI-1

SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO

InChI Key: InChIKey=CVZIHNYAZLXRRS-HNNXBMFYSA-N

Data: 18 IC50

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 18 hits for monomerid = 23498   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
ADAM17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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Article
PubMed
n/an/a 8.40n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


J Pharmacol Exp Ther 309: 348-55 (2004)

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


(Homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)

More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 4.70n/an/an/an/a7.422



Wyeth Research



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...


J Pharmacol Exp Ther 309: 348-55 (2004)

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


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 26n/an/an/an/a7.422



Wyeth Research



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...


J Pharmacol Exp Ther 309: 348-55 (2004)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 12n/an/an/an/a7.422



Wyeth Research



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...


J Pharmacol Exp Ther 309: 348-55 (2004)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 3n/an/an/an/a7.422



Wyeth Research



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...


J Pharmacol Exp Ther 309: 348-55 (2004)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 26n/an/an/an/a7.422



Wyeth Research



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...


J Pharmacol Exp Ther 309: 348-55 (2004)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 100n/an/an/an/a7.537



Wyeth Research



Assay Description
The recombinant Agg-1 proteins pretreated with the various concentrations of the compound for 10 to 15 min. The reaction was initiated by addition of...


J Pharmacol Exp Ther 309: 348-55 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 8n/an/an/an/a7.422



Wyeth Research



Assay Description
Compounds were tested for their ability to inhibit the cleavage of the substrate by the purified enzyme in a fluorescence-based fluorescence resonanc...


Bioorg Med Chem 15: 6170-81 (2007)

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


(homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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PubMed
n/an/a 4.70n/an/an/an/a7.422



Wyeth Research



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 15: 6170-81 (2007)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Wyeth Research



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 15: 6170-81 (2007)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem Lett 16: 1605-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 16: 1605-9 (2006)

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


(Homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 16: 1605-9 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP1


Bioorg Med Chem 17: 444-59 (2009)

More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 444-59 (2009)

More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM23498
PNG
((3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-h...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)[C@@H]1C(=O)NO
Show InChI InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
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Article
PubMed
n/an/a 6.60n/an/an/an/a7.422



Wyeth Research



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...


J Pharmacol Exp Ther 309: 348-55 (2004)

More data for this
Ligand-Target Pair