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PDB code 1ZXC

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ADAM17

  (261/263 > 99%)
(Homo sapiens (Human))
BDBM50171543
PNG
(4-(4-(but-2-ynyloxy)phenylsulfonyl)-N-hydroxy-2,2-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=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)
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n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay


Bioorg Med Chem Lett 15: 4345-9 (2005)

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

  (261/263 > 99%)
(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)
ADAM17

  (261/263 > 99%)
(Homo sapiens (Human))
BDBM50171543
PNG
(4-(4-(but-2-ynyloxy)phenylsulfonyl)-N-hydroxy-2,2-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=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)
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n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity against TACE[ADAM metallopeptidase domain 17] in isolated enzyme assay


Bioorg Med Chem Lett 15: 4345-9 (2005)

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

  (261/263 > 99%)
(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)
ADAM17

  (261/263 > 99%)
(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)
ADAM17

  (261/263 > 99%)
(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 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)
ADAM17

  (261/263 > 99%)
(Homo sapiens (Human))
BDBM50171543
PNG
(4-(4-(but-2-ynyloxy)phenylsulfonyl)-N-hydroxy-2,2-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC(C)(C)C1C(=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)
PDB
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PubMed
n/an/a 9n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of TACE in human whole blood assay


Bioorg Med Chem Lett 17: 34-9 (2006)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output