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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Collagenase' and Ligand = 'BDBM50105453'   
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))
BDBM50105453
PNG
(2-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-N-hydroxy-...)
Show SMILES CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2OCOc2c1)C(=O)NO
Show InChI InChI=1S/C24H24N2O7S/c1-24(23(27)26-28,25-14-17-7-12-21-22(13-17)32-16-31-21)15-34(29,30)20-10-8-19(9-11-20)33-18-5-3-2-4-6-18/h2-13,25,28H,14-16H2,1H3,(H,26,27)
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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 by colorimetric analysis


Bioorg Med Chem 24: 4291-4309 (2016)


Article DOI: 10.1016/j.bmc.2016.07.023
BindingDB Entry DOI: 10.7270/Q2S46TW0
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50105453
PNG
(2-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-N-hydroxy-...)
Show SMILES CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2OCOc2c1)C(=O)NO
Show InChI InChI=1S/C24H24N2O7S/c1-24(23(27)26-28,25-14-17-7-12-21-22(13-17)32-16-31-21)15-34(29,30)20-10-8-19(9-11-20)33-18-5-3-2-4-6-18/h2-13,25,28H,14-16H2,1H3,(H,26,27)
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Article
PubMed
n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-2


Bioorg Med Chem Lett 11: 2723-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00557-1
BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair
Collagenase


(homo sapiens (human))
BDBM50105453
PNG
(2-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-N-hydroxy-...)
Show SMILES CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2OCOc2c1)C(=O)NO
Show InChI InChI=1S/C24H24N2O7S/c1-24(23(27)26-28,25-14-17-7-12-21-22(13-17)32-16-31-21)15-34(29,30)20-10-8-19(9-11-20)33-18-5-3-2-4-6-18/h2-13,25,28H,14-16H2,1H3,(H,26,27)
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Article
PubMed
n/an/a 0.500n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 by colorimetric analysis


Bioorg Med Chem 24: 4291-4309 (2016)


Article DOI: 10.1016/j.bmc.2016.07.023
BindingDB Entry DOI: 10.7270/Q2S46TW0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50105453
PNG
(2-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-N-hydroxy-...)
Show SMILES CC(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2OCOc2c1)C(=O)NO
Show InChI InChI=1S/C24H24N2O7S/c1-24(23(27)26-28,25-14-17-7-12-21-22(13-17)32-16-31-21)15-34(29,30)20-10-8-19(9-11-20)33-18-5-3-2-4-6-18/h2-13,25,28H,14-16H2,1H3,(H,26,27)
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Article
PubMed
n/an/a 1.10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Matrix metalloprotease-13


Bioorg Med Chem Lett 11: 2723-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00557-1
BindingDB Entry DOI: 10.7270/Q29G5NCX
More data for this
Ligand-Target Pair