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PubMed code 2391693

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))		BDBM50015931
PNG
(3-Benzenesulfonylmethyl-7-methoxy-5,5,8-trioxo-5la...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c1ccccc1)CS2(=O)=O |t:15|
Show InChI InChI=1S/C19H23NO8S2/c1-19(2,3)28-18(22)14-12(10-29(23,24)13-8-6-5-7-9-13)11-30(25,26)17-15(27-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m0/s1
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 220n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015926
PNG
(7-Methoxy-3-methoxymethyl-5,5,8-trioxo-5lambda*6*-...)
Show SMILES COCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C |t:3|
Show InChI InChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
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 1.60E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015935
PNG
(3-(1-Carboxy-2-phenyl-ethylcarbamoyloxymethyl)-7-m...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(COC(=O)N[C@@H](Cc1ccccc1)C(O)=O)CS2(=O)=O |t:15|
Show InChI InChI=1S/C23H28N2O10S/c1-23(2,3)35-21(29)16-14(12-36(31,32)19-17(33-4)18(26)25(16)19)11-34-22(30)24-15(20(27)28)10-13-8-6-5-7-9-13/h5-9,15,17,19H,10-12H2,1-4H3,(H,24,30)(H,27,28)/t15-,17-,19?/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015938
PNG
(3-Chloromethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-t...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CCl)CS2(=O)=O |t:15|
Show InChI InChI=1S/C13H18ClNO6S/c1-13(2,3)21-12(17)8-7(5-14)6-22(18,19)11-9(20-4)10(16)15(8)11/h9,11H,5-6H2,1-4H3/t9-,11?/m0/s1
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n/an/a 430n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015931
PNG
(3-Benzenesulfonylmethyl-7-methoxy-5,5,8-trioxo-5la...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c1ccccc1)CS2(=O)=O |t:15|
Show InChI InChI=1S/C19H23NO8S2/c1-19(2,3)28-18(22)14-12(10-29(23,24)13-8-6-5-7-9-13)11-30(25,26)17-15(27-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015937
PNG
(3-(6-Hydroxy-2-methyl-5-oxo-2,5-dihydro-[1,2,4]tri...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1nc(=O)c(=O)[nH]n1C)CS2(=O)=O |t:15|
Show InChI InChI=1S/C17H22N4O8S2/c1-17(2,3)29-15(25)9-8(6-30-16-18-11(22)12(23)19-20(16)4)7-31(26,27)14-10(28-5)13(24)21(9)14/h10,14H,6-7H2,1-5H3,(H,19,23)/t10-,14?/m0/s1
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n/an/a 630n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015932
PNG
(3-Benzenesulfinylmethyl-7-methoxy-5,5,8-trioxo-5la...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CS(=O)c1ccccc1)CS2(=O)=O |t:15|
Show InChI InChI=1S/C19H23NO7S2/c1-19(2,3)27-18(22)14-12(10-28(23)13-8-6-5-7-9-13)11-29(24,25)17-15(26-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?,28?/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015930
PNG
(7-Methoxy-5,5,8-trioxo-3-phenylsulfanylmethyl-5lam...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1ccccc1)CS2(=O)=O |t:15|
Show InChI InChI=1S/C19H23NO6S2/c1-19(2,3)26-18(22)14-12(10-27-13-8-6-5-7-9-13)11-28(23,24)17-15(25-4)16(21)20(14)17/h5-9,15,17H,10-11H2,1-4H3/t15-,17?/m0/s1
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n/an/a 940n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015926
PNG
(7-Methoxy-3-methoxymethyl-5,5,8-trioxo-5lambda*6*-...)
Show SMILES COCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C |t:3|
Show InChI InChI=1S/C14H21NO7S/c1-14(2,3)22-13(17)9-8(6-20-4)7-23(18,19)12-10(21-5)11(16)15(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015934
PNG
(3-Acetoxymethyl-7-methoxy-5,5,8-trioxo-5lambda*6*-...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS2(=O)=O |t:15|
Show InChI InChI=1S/C15H21NO8S/c1-8(17)23-6-9-7-25(20,21)13-11(22-5)12(18)16(13)10(9)14(19)24-15(2,3)4/h11,13H,6-7H2,1-5H3/t11-,13?/m0/s1
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n/an/a 1.33E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015925
PNG
((S)-7-Methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanyl...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1nnnn1C)CS2(=O)=O |t:15|
Show InChI InChI=1S/C15H21N5O6S2/c1-15(2,3)26-13(22)9-8(6-27-14-16-17-18-19(14)4)7-28(23,24)12-10(25-5)11(21)20(9)12/h10,12H,6-7H2,1-5H3/t10-,12?/m0/s1
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n/an/a 1.62E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015936
PNG
(3-Ethoxythiocarbonylsulfanylmethyl-7-methoxy-5,5,8...)
Show SMILES CCOC(=S)SCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C |t:7|
Show InChI InChI=1S/C16H23NO7S3/c1-6-23-15(25)26-7-9-8-27(20,21)13-11(22-5)12(18)17(13)10(9)14(19)24-16(2,3)4/h11,13H,6-8H2,1-5H3/t11-,13?/m0/s1
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n/an/a 1.82E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015939
PNG
(7-Methoxy-3-(5-methyl-[1,3,4]thiadiazol-2-ylsulfan...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1nnc(C)s1)CS2(=O)=O |t:15|
Show InChI InChI=1S/C16H21N3O6S3/c1-8-17-18-15(27-8)26-6-9-7-28(22,23)13-11(24-5)12(20)19(13)10(9)14(21)25-16(2,3)4/h11,13H,6-7H2,1-5H3/t11-,13?/m0/s1
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n/an/a 2.23E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015929
PNG
(7-Methoxy-3-(1-methyl-1H-imidazol-2-ylsulfanylmeth...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1nccn1C)CS2(=O)=O |t:15|
Show InChI InChI=1S/C17H23N3O6S2/c1-17(2,3)26-15(22)11-10(8-27-16-18-6-7-19(16)4)9-28(23,24)14-12(25-5)13(21)20(11)14/h6-7,12,14H,8-9H2,1-5H3/t12-,14?/m0/s1
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n/an/a 2.33E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015933
PNG
(7-Methoxy-5,5,8-trioxo-3-(1H-[1,2,4]triazol-3-ylsu...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(CSc1nnc[nH]1)CS2(=O)=O |t:15|
Show InChI InChI=1S/C15H20N4O6S2/c1-15(2,3)25-13(21)9-8(5-26-14-16-7-17-18-14)6-27(22,23)12-10(24-4)11(20)19(9)12/h7,10,12H,5-6H2,1-4H3,(H,16,17,18)/t10-,12?/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015927
PNG
((S)-7-Methoxy-3-methyl-5,5,8-trioxo-5lambda*6*-thi...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(=O)OC(C)(C)C)=C(C)CS2(=O)=O |t:15|
Show InChI InChI=1S/C13H19NO6S/c1-7-6-21(17,18)11-9(19-5)10(15)14(11)8(7)12(16)20-13(2,3)4/h9,11H,6H2,1-5H3/t9-,11?/m0/s1
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n/an/a 3.15E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50015928
PNG
(2-Methoxy-3,3-dioxo-2,2a,3,4-tetrahydro-5H-6-oxa-3...)
Show SMILES CO[C@@H]1C2N(C1=O)C1=C(COC1=O)CS2(=O)=O |t:8|
Show InChI InChI=1S/C9H9NO6S/c1-15-6-7(11)10-5-4(2-16-9(5)12)3-17(13,14)8(6)10/h6,8H,2-3H2,1H3/t6-,8?/m0/s1
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n/an/a 5.78E+4n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human leukocyte elastase (HLE)

J Med Chem 33: 2529-35 (1990)


BindingDB Entry DOI: 10.7270/Q2FQ9VK8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%