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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM23971'   
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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 after 30 mins


Bioorg Med Chem Lett 17: 2935-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.095
BindingDB Entry DOI: 10.7270/Q2HT2P11
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



ShanDong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 16: 6663-8 (2008)


Article DOI: 10.1016/j.bmc.2008.05.081
BindingDB Entry DOI: 10.7270/Q2RB74DK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin)


Bioorg Med Chem 16: 5473-81 (2008)


Article DOI: 10.1016/j.bmc.2008.04.012
BindingDB Entry DOI: 10.7270/Q23778J3
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 4.05E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 by spectrophotometry


Bioorg Med Chem 17: 3053-60 (2009)


Article DOI: 10.1016/j.bmc.2009.02.063
BindingDB Entry DOI: 10.7270/Q2NP25BQ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 4.05E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 3061-71 (2009)


Article DOI: 10.1016/j.bmc.2009.03.017
BindingDB Entry DOI: 10.7270/Q2D50NWK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 (unknown origin) using succinylated gelatin as substrate preincubated for 10 mins before substrate addition measured after 30 mins...


Bioorg Med Chem 22: 3055-64 (2014)


Article DOI: 10.1016/j.bmc.2013.12.025
BindingDB Entry DOI: 10.7270/Q29888JP
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human MMP-2 after 30 mins by spectrophotometry


Bioorg Med Chem 19: 5190-8 (2011)


Article DOI: 10.1016/j.bmc.2011.07.008
BindingDB Entry DOI: 10.7270/Q2HX1D2T
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.56E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant MMP2 using succinylated gelatin as substrate incubated for 10 mins prior to substrate addition measured after 1 hr by UV/VI...


Bioorg Med Chem 20: 3807-15 (2012)


Article DOI: 10.1016/j.bmc.2012.04.035
BindingDB Entry DOI: 10.7270/Q2B56KS2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.57E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 after 30 mins


Bioorg Med Chem 18: 5981-7 (2010)


Article DOI: 10.1016/j.bmc.2010.06.078
BindingDB Entry DOI: 10.7270/Q20R9PKH
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.62E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 7398-404 (2009)


Article DOI: 10.1016/j.bmc.2009.07.014
BindingDB Entry DOI: 10.7270/Q2QV3MMD
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.62E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 4666-73 (2009)


Article DOI: 10.1016/j.bmc.2009.04.056
BindingDB Entry DOI: 10.7270/Q2D21XN3
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.62E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 16: 9984-90 (2008)


Article DOI: 10.1016/j.bmc.2008.10.025
BindingDB Entry DOI: 10.7270/Q2JQ10VD
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.63E+5n/an/an/an/an/an/a



Shan Dong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 after 30 mins


Bioorg Med Chem 19: 6015-25 (2011)


Article DOI: 10.1016/j.bmc.2011.08.041
BindingDB Entry DOI: 10.7270/Q2251JKK
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Sus scrofa (Pig))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.63E+5n/an/an/an/an/an/a



Shan Dong University



Assay Description
Gelatinase A (MMP-2) and TNBS were purchased from Sigma, and the substance was synthesized as described by Vijaykumar et al. The gelatinase, substanc...


J Enzyme Inhib Med Chem 28: 545-51 (2013)


Article DOI: 10.3109/14756366.2012.656622
BindingDB Entry DOI: 10.7270/Q24J0D1S
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 1.67E+5n/an/an/an/a8.525



Shan Dong University



Assay Description
The compound samples were assayed for inhibitory activity against MMP-2 in 96-well microplates using succinylated gelatin as the substrate. The compo...


J Enzyme Inhib Med Chem 27: 302-10 (2012)


Article DOI: 10.3109/14756361003698147
BindingDB Entry DOI: 10.7270/Q2R21083
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 2.53E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of MMP2 by spectrophotometry


Bioorg Med Chem 18: 887-95 (2010)


Article DOI: 10.1016/j.bmc.2009.11.036
BindingDB Entry DOI: 10.7270/Q2J67H1Z
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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n/an/a 2.76E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant MMP-2 using succinylated gelatin as substrate incubated for 10 mins before addition of substrate measured after 60 mins by ...


ACS Med Chem Lett 3: 959-964 (2012)


Article DOI: 10.1021/ml3000758
BindingDB Entry DOI: 10.7270/Q2QJ7JFR
More data for this
Ligand-Target Pair