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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Collagenase 3' and Ligand = 'BDBM28485'   
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
Collagenase 3


(Homo sapiens (Human))
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth Research



Assay Description
The assays for human MMP activity were performed by incubating fluorogenic peptide substrate with recombinant human MMP catalytic domain along with v...


J Med Chem 52: 1799-802 (2009)


Article DOI: 10.1021/jm900093d
BindingDB Entry DOI: 10.7270/Q2X928NP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Bos taurus)
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13 of bovine articular cartilage explants


Bioorg Med Chem Lett 15: 4105-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.019
BindingDB Entry DOI: 10.7270/Q2TX3DXK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13


J Med Chem 52: 5408-19 (2009)


Article DOI: 10.1021/jm900809r
BindingDB Entry DOI: 10.7270/Q21J99SW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 19: 4546-50 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.008
BindingDB Entry DOI: 10.7270/Q2MW2H6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM28485
PNG
((2S)-2-({4-[4-(1-benzofuran-2-amido)phenyl]benzene...)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccc(NC(=O)c2cc3ccccc3o2)cc1)C(O)=O |r|
Show InChI InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against MMP-13


Bioorg Med Chem Lett 15: 4961-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.001
BindingDB Entry DOI: 10.7270/Q20Z72TH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)