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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Collagenase' and Ligand = 'BDBM11868'   
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


(Homo sapiens (Human))
BDBM11868
PNG
(CHEMBL256157 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC#C)CC1
Show InChI InChI=1S/C22H24N2O5S/c1-2-14-24-15-12-22(13-16-24,21(25)23-26)17-30(27,28)20-10-8-19(9-11-20)29-18-6-4-3-5-7-18/h1,3-11,26H,12-17H2,(H,23,25)
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0.25n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11868
PNG
(CHEMBL256157 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC#C)CC1
Show InChI InChI=1S/C22H24N2O5S/c1-2-14-24-15-12-22(13-16-24,21(25)23-26)17-30(27,28)20-10-8-19(9-11-20)29-18-6-4-3-5-7-18/h1,3-11,26H,12-17H2,(H,23,25)
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0.550n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11868
PNG
(CHEMBL256157 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC#C)CC1
Show InChI InChI=1S/C22H24N2O5S/c1-2-14-24-15-12-22(13-16-24,21(25)23-26)17-30(27,28)20-10-8-19(9-11-20)29-18-6-4-3-5-7-18/h1,3-11,26H,12-17H2,(H,23,25)
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4.5n/an/an/an/an/an/an/an/a



Pfizer



Assay Description
Inhibitors were assayed against purified hMMP-1, hMMP-2, hMMP-3, hMMP-8, hMMP-9, and hMMP-13 using an enzyme assay based on cleavage of the quenched ...


J Med Chem 48: 6713-30 (2005)


Article DOI: 10.1021/jm0500875
BindingDB Entry DOI: 10.7270/Q2N58JMZ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11868
PNG
(CHEMBL256157 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC#C)CC1
Show InChI InChI=1S/C22H24N2O5S/c1-2-14-24-15-12-22(13-16-24,21(25)23-26)17-30(27,28)20-10-8-19(9-11-20)29-18-6-4-3-5-7-18/h1,3-11,26H,12-17H2,(H,23,25)
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n/an/a<1.5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem Lett 18: 560-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.086
BindingDB Entry DOI: 10.7270/Q2CN73MJ
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11868
PNG
(CHEMBL256157 | N-Hydroxy-4-{[(4-phenoxyphenyl)sulf...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CC#C)CC1
Show InChI InChI=1S/C22H24N2O5S/c1-2-14-24-15-12-22(13-16-24,21(25)23-26)17-30(27,28)20-10-8-19(9-11-20)29-18-6-4-3-5-7-18/h1,3-11,26H,12-17H2,(H,23,25)
PDB
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n/an/a<1.5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 18: 560-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.086
BindingDB Entry DOI: 10.7270/Q2CN73MJ
More data for this
Ligand-Target Pair