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Articleid 50029666

Compile data set for download or QSAR
Found 7 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))		BDBM50280682
PNG
((6R,7S)-2-(2,2-Dimethyl-propionyl)-7-methoxy-3-met...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)C(C)(C)C)=C(C)CS2(=O)=O |t:14|
Show InChI InChI=1S/C13H19NO5S/c1-7-6-20(17,18)12-9(19-5)11(16)14(12)8(7)10(15)13(2,3)4/h9,12H,6H2,1-5H3/t9-,12+/m0/s1
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Article
n/an/an/an/an/an/a 90n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286675
PNG
((2S,2aR,4R)-7-tert-Butyl-2-methoxy-4-methyl-3,3-di...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(coc1C(C)(C)C)[C@@H](C)S2(=O)=O
Show InChI InChI=1S/C14H19NO5S/c1-7-8-6-20-11(14(2,3)4)9(8)15-12(16)10(19-5)13(15)21(7,17)18/h6-7,10,13H,1-5H3/t7-,10+,13-/m1/s1
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n/an/an/an/an/an/a 1.00E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286674
PNG
(((2S,2aR,4R)-7-tert-Butyl-2-methoxy-1,3,3-trioxo-2...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(coc1C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)S2(=O)=O
Show InChI InChI=1S/C19H27NO7S/c1-18(2,3)15-13-10(9-26-15)11(8-12(21)27-19(4,5)6)28(23,24)17-14(25-7)16(22)20(13)17/h9,11,14,17H,8H2,1-7H3/t11-,14+,17-/m1/s1
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n/an/an/an/an/an/a 1.10E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50280675
PNG
((6R,7S)-2-Benzoyl-7-methoxy-3-methyl-5,5-dioxo-5la...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)C(C(=O)c1ccccc1)=C(C)CS2(=O)=O |t:17|
Show InChI InChI=1S/C15H15NO5S/c1-9-8-22(19,20)15-13(21-2)14(18)16(15)11(9)12(17)10-6-4-3-5-7-10/h3-7,13,15H,8H2,1-2H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 130n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286677
PNG
(7-tert-Butyl-2-methoxy-4-(2,2-diphenyl-cyclopropyl...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(coc1C(C)(C)C)[C@]1(CC1(c1ccccc1)c1ccccc1)S2(=O)=O
Show InChI InChI=1S/C27H27NO5S/c1-25(2,3)22-20-19(15-33-22)27(34(30,31)24-21(32-4)23(29)28(20)24)16-26(27,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,21,24H,16H2,1-4H3/t21-,24+,27-/m0/s1
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n/an/an/an/an/an/a 8.80E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286673
PNG
((2S,2aR)-2-Methoxy-3,3-dioxo-7-phenyl-2,2a,3,4-tet...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)coc1-c1ccccc1
Show InChI InChI=1S/C15H13NO5S/c1-20-13-14(17)16-11-10(8-22(18,19)15(13)16)7-21-12(11)9-5-3-2-4-6-9/h2-7,13,15H,8H2,1H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 2.00E+3n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286676
PNG
((2S,2aR)-7-tert-Butyl-2-methoxy-3,3-dioxo-2,2a,3,4...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)coc1C(C)(C)C
Show InChI InChI=1S/C13H17NO5S/c1-13(2,3)10-8-7(5-19-10)6-20(16,17)12-9(18-4)11(15)14(8)12/h5,9,12H,6H2,1-4H3/t9-,12+/m0/s1
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Article
n/an/an/an/an/an/a 500n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase (HLE) expressed as second order inhibition rate constant

Bioorg Med Chem Lett 5: 687-690 (1995)


Article DOI: 10.1016/0960-894X(95)00094-A
BindingDB Entry DOI: 10.7270/Q2TT4QXN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%