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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Interstitial collagenase' and Ligand = 'BDBM50031795'   
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
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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Article
6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase, matrix metalloproteinase-1


Bioorg Med Chem Lett 5: 349-352 (1995)


Article DOI: 10.1016/0960-894X(95)00033-P
BindingDB Entry DOI: 10.7270/Q2DR2VG9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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7n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Inhibitory potency against human fibroblast collagenase, MMP-1


J Med Chem 38: 2570-81 (1995)


BindingDB Entry DOI: 10.7270/Q2GM86B5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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Article
7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human fibroblast collagenase, matrix metalloproteinase-1


Bioorg Med Chem Lett 5: 343-348 (1995)


Article DOI: 10.1016/0960-894X(95)00032-O
BindingDB Entry DOI: 10.7270/Q2JH3M44
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 12: 375-8 (2002)


BindingDB Entry DOI: 10.7270/Q2J965P0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity to dihydrofolate reductase in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Università G. d'Annunzio

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP1


Eur J Med Chem 43: 1008-14 (2008)


Article DOI: 10.1016/j.ejmech.2007.07.002
BindingDB Entry DOI: 10.7270/Q23T9H1W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Interstitial collagenase


(Homo sapiens (Human))
BDBM50031795
PNG
((N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYL...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
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PubMed
n/an/a 60n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound towards human recombinant fibroblast collagenase


Bioorg Med Chem Lett 8: 29-34 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q3W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)