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PubMed code 20494587

Compile data set for download or QSAR
Found 24 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
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321113
PNG
(3-Phenyl-2-(trifluoromethyl)quinazolin-4(3H)-one |...)
Show SMILES FC(F)(F)c1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H9F3N2O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(21)20(14)10-6-2-1-3-7-10/h1-9H
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PubMed
11.5n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321123
PNG
(3-(Isopropylideneamino)-2,2-dimethyl-2,3-dihydroqu...)
Show SMILES CC(C)=NN1C(=O)c2ccccc2NC1(C)C
Show InChI InChI=1S/C13H17N3O/c1-9(2)15-16-12(17)10-7-5-6-8-11(10)14-13(16,3)4/h5-8,14H,1-4H3
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243n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321122
PNG
(2-Ethylquinazolin-4(3H)-one | CHEMBL1163173)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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PubMed
1.25E+3n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321112
PNG
(3-Amino-2-(trifluoromethyl)quinazolin-4(3H)-one | ...)
Show SMILES Nn1c(nc2ccccc2c1=O)C(F)(F)F
Show InChI InChI=1S/C9H6F3N3O/c10-9(11,12)8-14-6-4-2-1-3-5(6)7(16)15(8)13/h1-4H,13H2
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PubMed
3.79E+4n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321118
PNG
(3-({(1E)-[4-(Dimethylamino)phenyl]methylene}amino)...)
Show SMILES CN(C)c1ccc(\C=N\N2C(Nc3ccccc3C2=O)c2ccccc2)cc1
Show InChI InChI=1S/C23H22N4O/c1-26(2)19-14-12-17(13-15-19)16-24-27-22(18-8-4-3-5-9-18)25-21-11-7-6-10-20(21)23(27)28/h3-16,22,25H,1-2H3/b24-16+
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PubMed
4.20E+4n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321114
PNG
(3-Amino-2-methylquinazolin-4(3H)-one | CHEMBL11631...)
Show SMILES Cc1nc2ccccc2c(=O)n1N
Show InChI InChI=1S/C9H9N3O/c1-6-11-8-5-3-2-4-7(8)9(13)12(6)10/h2-5H,10H2,1H3
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PubMed
5.49E+4n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321115
PNG
(2-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)quinazolin-...)
Show SMILES Cc1ccc(cc1)-c1nc2ccccc2c(=O)n1-c1nccs1
Show InChI InChI=1S/C18H13N3OS/c1-12-6-8-13(9-7-12)16-20-15-5-3-2-4-14(15)17(22)21(16)18-19-10-11-23-18/h2-11H,1H3
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5.93E+4n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321119
PNG
(3-({(1E)-[4-(Dimethylamino)phenyl]methylene}amino)...)
Show SMILES CC1Nc2ccccc2C(=O)N1\N=C\c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H20N4O/c1-13-20-17-7-5-4-6-16(17)18(23)22(13)19-12-14-8-10-15(11-9-14)21(2)3/h4-13,20H,1-3H3/b19-12+
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1.83E+6n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321116
PNG
(3-Amino-2-(4-nitrophenyl)quinazolin-4(3H)-one | CH...)
Show SMILES Nn1c(nc2ccccc2c1=O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H10N4O3/c15-17-13(9-5-7-10(8-6-9)18(20)21)16-12-4-2-1-3-11(12)14(17)19/h1-8H,15H2
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3.12E+6n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321120
PNG
(3-{[(1E)-(3-Chlorophenyl)methylene]amino}-2-phenyl...)
Show SMILES Clc1cccc(\C=N\N2C(Nc3ccccc3C2=O)c2ccccc2)c1
Show InChI InChI=1S/C21H16ClN3O/c22-17-10-6-7-15(13-17)14-23-25-20(16-8-2-1-3-9-16)24-19-12-5-4-11-18(19)21(25)26/h1-14,20,24H/b23-14+
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4.00E+6n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321117
PNG
(3-Amino-2-(4-chlorophenyl)quinazolin-4(3H)-one | C...)
Show SMILES Nn1c(nc2ccccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H10ClN3O/c15-10-7-5-9(6-8-10)13-17-12-4-2-1-3-11(12)14(19)18(13)16/h1-8H,16H2
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1.01E+7n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321121
PNG
(CHEMBL1163684 | EthanimidicacidN-[4-oxo-2-phenyl-3...)
Show SMILES COC(C)=Nn1c(nc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C17H15N3O2/c1-12(22-2)19-20-16(13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(20)21/h3-11H,1-2H3
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1.06E+8n/an/an/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321113
PNG
(3-Phenyl-2-(trifluoromethyl)quinazolin-4(3H)-one |...)
Show SMILES FC(F)(F)c1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H9F3N2O/c16-15(17,18)14-19-12-9-5-4-8-11(12)13(21)20(14)10-6-2-1-3-7-10/h1-9H
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n/an/a 11.5n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321123
PNG
(3-(Isopropylideneamino)-2,2-dimethyl-2,3-dihydroqu...)
Show SMILES CC(C)=NN1C(=O)c2ccccc2NC1(C)C
Show InChI InChI=1S/C13H17N3O/c1-9(2)15-16-12(17)10-7-5-6-8-11(10)14-13(16,3)4/h5-8,14H,1-4H3
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n/an/a 248n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321122
PNG
(2-Ethylquinazolin-4(3H)-one | CHEMBL1163173)
Show SMILES Clc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C14H9ClN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
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n/an/a 1.25E+3n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321112
PNG
(3-Amino-2-(trifluoromethyl)quinazolin-4(3H)-one | ...)
Show SMILES Nn1c(nc2ccccc2c1=O)C(F)(F)F
Show InChI InChI=1S/C9H6F3N3O/c10-9(11,12)8-14-6-4-2-1-3-5(6)7(16)15(8)13/h1-4H,13H2
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n/an/a 3.79E+4n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321118
PNG
(3-({(1E)-[4-(Dimethylamino)phenyl]methylene}amino)...)
Show SMILES CN(C)c1ccc(\C=N\N2C(Nc3ccccc3C2=O)c2ccccc2)cc1
Show InChI InChI=1S/C23H22N4O/c1-26(2)19-14-12-17(13-15-19)16-24-27-22(18-8-4-3-5-9-18)25-21-11-7-6-10-20(21)23(27)28/h3-16,22,25H,1-2H3/b24-16+
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n/an/a 4.20E+4n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321114
PNG
(3-Amino-2-methylquinazolin-4(3H)-one | CHEMBL11631...)
Show SMILES Cc1nc2ccccc2c(=O)n1N
Show InChI InChI=1S/C9H9N3O/c1-6-11-8-5-3-2-4-7(8)9(13)12(6)10/h2-5H,10H2,1H3
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n/an/a 5.49E+4n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321115
PNG
(2-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)quinazolin-...)
Show SMILES Cc1ccc(cc1)-c1nc2ccccc2c(=O)n1-c1nccs1
Show InChI InChI=1S/C18H13N3OS/c1-12-6-8-13(9-7-12)16-20-15-5-3-2-4-14(15)17(22)21(16)18-19-10-11-23-18/h2-11H,1H3
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n/an/a 7.69E+4n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321121
PNG
(CHEMBL1163684 | EthanimidicacidN-[4-oxo-2-phenyl-3...)
Show SMILES COC(C)=Nn1c(nc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C17H15N3O2/c1-12(22-2)19-20-16(13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(20)21/h3-11H,1-2H3
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n/an/a 1.23E+5n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321119
PNG
(3-({(1E)-[4-(Dimethylamino)phenyl]methylene}amino)...)
Show SMILES CC1Nc2ccccc2C(=O)N1\N=C\c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H20N4O/c1-13-20-17-7-5-4-6-16(17)18(23)22(13)19-12-14-8-10-15(11-9-14)21(2)3/h4-13,20H,1-3H3/b19-12+
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Article
PubMed
n/an/a 1.83E+6n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321116
PNG
(3-Amino-2-(4-nitrophenyl)quinazolin-4(3H)-one | CH...)
Show SMILES Nn1c(nc2ccccc2c1=O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H10N4O3/c15-17-13(9-5-7-10(8-6-9)18(20)21)16-12-4-2-1-3-11(12)14(17)19/h1-8H,15H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.12E+6n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321120
PNG
(3-{[(1E)-(3-Chlorophenyl)methylene]amino}-2-phenyl...)
Show SMILES Clc1cccc(\C=N\N2C(Nc3ccccc3C2=O)c2ccccc2)c1
Show InChI InChI=1S/C21H16ClN3O/c22-17-10-6-7-15(13-17)14-23-25-20(16-8-2-1-3-9-16)24-19-12-5-4-11-18(19)21(25)26/h1-14,20,24H/b23-14+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+6n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
Thermolysin


(Bacillus thermoproteolyticus)
BDBM50321117
PNG
(3-Amino-2-(4-chlorophenyl)quinazolin-4(3H)-one | C...)
Show SMILES Nn1c(nc2ccccc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C14H10ClN3O/c15-10-7-5-9(6-8-10)13-17-12-4-2-1-3-11(12)14(19)18(13)16/h1-8H,16H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.27E+7n/an/an/an/an/an/a



University of Troms£

Curated by ChEMBL


Assay Description
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa


Bioorg Med Chem 18: 4317-27 (2010)


Article DOI: 10.1016/j.bmc.2010.04.083
BindingDB Entry DOI: 10.7270/Q2QV3MP9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%