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Articleid 50029054

Compile data set for download or QSAR
Found 17 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
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281005
PNG
(CHEMBL76445 | [(5R,6S)-7-Oxo-6-((R)-1-phenylacetox...)
Show SMILES C[C@@H](OC(=O)Cc1ccccc1)[C@@H]1[C@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C20H23NO5S2/c1-12(25-14(22)10-13-8-6-5-7-9-13)17-18(24)21-19(17)27-16(28-21)11-15(23)26-20(2,3)4/h5-9,11-12,17,19H,10H2,1-4H3/b16-11+/t12-,17+,19-/m1/s1
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 400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) was determined

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281006
PNG
(CHEMBL72889 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5+/t6-,9+,11-/m1/s1
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Article
 1.50E+3n/an/an/an/an/a 1.00E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281004
PNG
(CHEMBL419820 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2C\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)11-9-5-8(19-14(9)12(11)17)6-10(16)18-13(2,3)4/h6-7,9,11,15H,5H2,1-4H3/b8-6+/t7-,9-,11-/m1/s1
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 3.20E+3n/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281003
PNG
(CHEMBL306859 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(CN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)10-11(17)14-6-8(19-12(10)14)5-9(16)18-13(2,3)4/h5,7,10,12,15H,6H2,1-4H3/b8-5-/t7-,10+,12-/m1/s1
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 4.00E+3n/an/an/an/an/a 170n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281009
PNG
(CHEMBL74813 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C\C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5-/t6-,9+,11-/m1/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) was determined

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281008
PNG
(CHEMBL311390 | [(5S,6R)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@H]1[C@@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5+/t6-,9-,11+/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281007
PNG
(CHEMBL75220 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2C\C(CN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C14H21NO4/c1-8(16)12-10-5-9(7-15(10)13(12)18)6-11(17)19-14(2,3)4/h6,8,10,12,16H,5,7H2,1-4H3/b9-6+/t8-,10-,12-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281006
PNG
(CHEMBL72889 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5+/t6-,9+,11-/m1/s1
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n/an/an/an/an/a 0.00140n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281009
PNG
(CHEMBL74813 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C\C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5-/t6-,9+,11-/m1/s1
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n/an/an/an/an/a 0.00200n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281004
PNG
(CHEMBL419820 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2C\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)11-9-5-8(19-14(9)12(11)17)6-10(16)18-13(2,3)4/h6-7,9,11,15H,5H2,1-4H3/b8-6+/t7-,9-,11-/m1/s1
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n/an/an/an/an/a 0.000400n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281004
PNG
(CHEMBL419820 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2C\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)11-9-5-8(19-14(9)12(11)17)6-10(16)18-13(2,3)4/h6-7,9,11,15H,5H2,1-4H3/b8-6+/t7-,9-,11-/m1/s1
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n/an/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281006
PNG
(CHEMBL72889 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5+/t6-,9+,11-/m1/s1
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n/an/an/an/an/an/a 1.00E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281005
PNG
(CHEMBL76445 | [(5R,6S)-7-Oxo-6-((R)-1-phenylacetox...)
Show SMILES C[C@@H](OC(=O)Cc1ccccc1)[C@@H]1[C@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C20H23NO5S2/c1-12(25-14(22)10-13-8-6-5-7-9-13)17-18(24)21-19(17)27-16(28-21)11-15(23)26-20(2,3)4/h5-9,11-12,17,19H,10H2,1-4H3/b16-11+/t12-,17+,19-/m1/s1
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n/an/an/an/an/a 0.000400n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281003
PNG
(CHEMBL306859 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(CN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)10-11(17)14-6-8(19-12(10)14)5-9(16)18-13(2,3)4/h5,7,10,12,15H,6H2,1-4H3/b8-5-/t7-,10+,12-/m1/s1
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n/an/an/an/an/a 0.000670n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281009
PNG
(CHEMBL74813 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-o...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(SN2C1=O)=C\C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H17NO4S2/c1-6(14)9-10(16)13-11(9)18-8(19-13)5-7(15)17-12(2,3)4/h5-6,9,11,14H,1-4H3/b8-5-/t6-,9+,11-/m1/s1
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n/an/an/an/an/an/a 150n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281005
PNG
(CHEMBL76445 | [(5R,6S)-7-Oxo-6-((R)-1-phenylacetox...)
Show SMILES C[C@@H](OC(=O)Cc1ccccc1)[C@@H]1[C@H]2S\C(SN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C20H23NO5S2/c1-12(25-14(22)10-13-8-6-5-7-9-13)17-18(24)21-19(17)27-16(28-21)11-15(23)26-20(2,3)4/h5-9,11-12,17,19H,10H2,1-4H3/b16-11+/t12-,17+,19-/m1/s1
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n/an/an/an/an/an/a 970n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50281003
PNG
(CHEMBL306859 | [(5R,6S)-6-((R)-1-Hydroxy-ethyl)-7-...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2S\C(CN2C1=O)=C/C(=O)OC(C)(C)C
Show InChI InChI=1S/C13H19NO4S/c1-7(15)10-11(17)14-6-8(19-12(10)14)5-9(16)18-13(2,3)4/h5,7,10,12,15H,6H2,1-4H3/b8-5-/t7-,10+,12-/m1/s1
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n/an/an/an/an/an/a 170n/an/a



TBA

Curated by ChEMBL


Assay Description
Rate constant for the compound was determined (k2/ki) against human leukocyte elastase (HLE)

Bioorg Med Chem Lett 3: 2271-2276 (1993)


Article DOI: 10.1016/S0960-894X(01)80938-0
BindingDB Entry DOI: 10.7270/Q21N812T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%