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PubMed code 22018790

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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 824n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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 1.53E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM40467
PNG
(2-[(4-chlorobenzyl)thio]-1,5,6,7-tetrahydrocyclope...)
Show SMILES Clc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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 3.80E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human full length recombinant MMP13 using triple-helical fTHP-15 as substrate by Lineweaver-Burk plot analysis

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of MMP8 expressed in CHO-K1 cells using triple-helical fTHP-15 as substrate after 4 hrs by FRET assay

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of MMP1 expressed in Escherichia coli using triple-helical fTHP-15 as substrate after 4 hrs by FRET assay

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM40467
PNG
(2-[(4-chlorobenzyl)thio]-1,5,6,7-tetrahydrocyclope...)
Show SMILES Clc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of MMP1 expressed in Escherichia coli using triple-helical fTHP-15 as substrate after 4 hrs by FRET assay

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM40467
PNG
(2-[(4-chlorobenzyl)thio]-1,5,6,7-tetrahydrocyclope...)
Show SMILES Clc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of MMP8 expressed in CHO-K1 cells using triple-helical fTHP-15 as substrate after 4 hrs by FRET assay

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Neutrophil collagenase


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of MMP8 expressed in CHO-K1 cells using triple-helical fTHP-15 as substrate after 4 hrs by FRET assay

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of MMP1 expressed in Escherichia coli using triple-helical fTHP-15 as substrate after 4 hrs by FRET assay

Bioorg Med Chem Lett 21: 7180-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.077
BindingDB Entry DOI: 10.7270/Q27D2VKN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%