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Articleid 50029667

Compile data set for download or QSAR
Found 8 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))		BDBM50286679
PNG
((2S,2aR)-2-Methoxy-3,3-dioxo-7-phenyl-2a,3,4,6-tet...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)c[nH]c1-c1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c1-21-13-14(18)17-12-10(8-22(19,20)15(13)17)7-16-11(12)9-5-3-2-4-6-9/h2-7,13,15-16H,8H2,1H3/t13-,15+/m0/s1
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n/an/an/an/an/an/a 2.50E+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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286681
PNG
((2S,2aR)-7-tert-Butyl-2-methoxy-3,3-dioxo-2a,3,4,6...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)c[nH]c1C(C)(C)C
Show InChI InChI=1S/C13H18N2O4S/c1-13(2,3)10-8-7(5-14-10)6-20(17,18)12-9(19-4)11(16)15(8)12/h5,9,12,14H,6H2,1-4H3/t9-,12+/m0/s1
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n/an/an/an/an/an/a 1.30E+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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286680
PNG
((2S,2aR)-6-(2,2-Dimethyl-propionyl)-2-methoxy-3,3-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)cn(C(=O)C(C)(C)C)c1-c1ccccc1
Show InChI InChI=1S/C20H22N2O5S/c1-20(2,3)19(24)21-10-13-11-28(25,26)18-16(27-4)17(23)22(18)15(13)14(21)12-8-6-5-7-9-12/h5-10,16,18H,11H2,1-4H3/t16-,18+/m0/s1
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n/an/an/an/an/an/a 2.10E+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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286682
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)csc1-c1ccccc1
Show InChI InChI=1S/C15H13NO4S2/c1-20-12-14(17)16-11-10(8-22(18,19)15(12)16)7-21-13(11)9-5-3-2-4-6-9/h2-7,12,15H,8H2,1H3/t12-,15+/m0/s1
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n/an/an/an/an/an/a 270n/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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286678
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)csc1C(C)(C)C
Show InChI InChI=1S/C13H17NO4S2/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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n/an/an/an/an/an/a 80n/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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
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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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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50286683
PNG
((2S,2aR)-2-Methoxy-6-(4-nitro-phenyl)-3,3-dioxo-7-...)
Show SMILES CO[C@@H]1[C@@H]2N(C1=O)c1c(CS2(=O)=O)cn(c1-c1ccccc1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H17N3O6S/c1-30-19-20(25)23-18-14(12-31(28,29)21(19)23)11-22(17(18)13-5-3-2-4-6-13)15-7-9-16(10-8-15)24(26)27/h2-11,19,21H,12H2,1H3/t19-,21+/m0/s1
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n/an/an/an/an/an/a 1.10E+4n/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: 691-694 (1995)


Article DOI: 10.1016/0960-894X(95)00095-B
BindingDB Entry DOI: 10.7270/Q2Q2407G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%