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Compile Data Set for Download or QSAR

Found 62 hits of ph data with Target = 'Leukocyte elastase'   
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM105230
PNG
(US8580800, 17)
Show SMILES CCN1CC2=C([C@H](NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1
Show InChI InChI=1S/C22H18F3N5O2/c1-2-29-12-17-18(20(31)28-29)19(14-8-6-13(11-26)7-9-14)27-21(32)30(17)16-5-3-4-15(10-16)22(23,24)25/h3-10,19H,2,12H2,1H3,(H,27,32)(H,28,31)/t19-/m1/s1
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n/an/a 16n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105233
PNG
(US8580800, 31)
Show SMILES CN1CC2=C([C@H](NC(=O)N2c2ccc(F)c(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1
Show InChI InChI=1S/C21H15F4N5O2/c1-29-10-16-17(19(31)28-29)18(12-4-2-11(9-26)3-5-12)27-20(32)30(16)13-6-7-15(22)14(8-13)21(23,24)25/h2-8,18H,10H2,1H3,(H,27,32)(H,28,31)/t18-/m1/s1
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n/an/a 28n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105232
PNG
(US8580800, 27)
Show SMILES NC(=O)CN1[C@@H](C2=C(CN(CCO)NC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C24H21F3N6O4/c25-24(26,27)16-2-1-3-17(10-16)33-18-12-31(8-9-34)30-22(36)20(18)21(32(23(33)37)13-19(29)35)15-6-4-14(11-28)5-7-15/h1-7,10,21,34H,8-9,12-13H2,(H2,29,35)(H,30,36)/t21-/m1/s1
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n/an/a 11n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105231
PNG
(US8580800, 23)
Show SMILES CN(C)C(=O)CN1[C@@H](C2=C(CN(C)NC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C25H23F3N6O3/c1-31(2)20(35)14-33-22(16-9-7-15(12-29)8-10-16)21-19(13-32(3)30-23(21)36)34(24(33)37)18-6-4-5-17(11-18)25(26,27)28/h4-11,22H,13-14H2,1-3H3,(H,30,36)/t22-/m1/s1
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n/an/a 4n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105225
PNG
(US8580800, 1)
Show SMILES CN1CC2=C([C@H](NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1
Show InChI InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
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n/an/a 28n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM105229
PNG
(US8580800, 9)
Show SMILES FC(F)(F)c1cccc(c1)N1C(=O)N[C@@H](C2=C1CN(CCN1CCOCC1)NC2=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H25F3N6O3/c27-26(28,29)19-2-1-3-20(14-19)35-21-16-34(9-8-33-10-12-38-13-11-33)32-24(36)22(21)23(31-25(35)37)18-6-4-17(15-30)5-7-18/h1-7,14,23H,8-13,16H2,(H,31,37)(H,32,36)/t23-/m1/s1
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n/an/a 23n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105228
PNG
(US8580800, 8)
Show SMILES Fc1ccccc1CN1CC2=C([C@H](NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2)C#N)C(=O)N1
Show InChI InChI=1S/C27H19F4N5O2/c28-21-7-2-1-4-18(21)14-35-15-22-23(25(37)34-35)24(17-10-8-16(13-32)9-11-17)33-26(38)36(22)20-6-3-5-19(12-20)27(29,30)31/h1-12,24H,14-15H2,(H,33,38)(H,34,37)/t24-/m1/s1
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n/an/a 32n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105227
PNG
(US8580800, 4)
Show SMILES CN1CC2=C(C(NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2C(F)(F)F)C#N)C(=O)N1
Show InChI InChI=1S/C22H15F6N5O2/c1-32-10-16-17(19(34)31-32)18(14-6-5-11(9-29)7-15(14)22(26,27)28)30-20(35)33(16)13-4-2-3-12(8-13)21(23,24)25/h2-8,18H,10H2,1H3,(H,30,35)(H,31,34)
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n/an/a 10n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM105226
PNG
(US8580800, 2)
Show SMILES CN1CC2=C(C(NC(=O)N2c2cccc(c2)C(F)(F)F)c2ccc(cc2S(C)(=O)=O)C#N)C(=O)N1
Show InChI InChI=1S/C22H18F3N5O4S/c1-29-11-16-18(20(31)28-29)19(15-7-6-12(10-26)8-17(15)35(2,33)34)27-21(32)30(16)14-5-3-4-13(9-14)22(23,24)25/h3-9,19H,11H2,1-2H3,(H,27,32)(H,28,31)
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n/an/a 3n/an/an/an/a7.437



Bayer Intellectual Property GmbH

US Patent


Assay Description
The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleavage of a suitable pept...


US Patent US8580800 (2013)


BindingDB Entry DOI: 10.7270/Q2WM1C18
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23698
PNG
(4-chloro-1-[(4-fluorophenyl)carbonyl]-1H-pyrazole ...)
Show SMILES Fc1ccc(cc1)C(=O)n1cc(Cl)cn1
Show InChI InChI=1S/C10H6ClFN2O/c11-8-5-13-14(6-8)10(15)7-1-3-9(12)4-2-7/h1-6H
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Article
PubMed
6 -46.9n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23700
PNG
(N-Benzoylpyrazole deriv., 2 | methyl 1-[(4-chlorop...)
Show SMILES COC(=O)c1ccnn1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H9ClN2O3/c1-18-12(17)10-6-7-14-15(10)11(16)8-2-4-9(13)5-3-8/h2-7H,1H3
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15 -44.7n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23709
PNG
(3-methyl-1-[(3,4,5-trimethoxyphenyl)carbonyl]-1H-p...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)n1ccc(C)n1
Show InChI InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3
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21 -43.8n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23701
PNG
(4-chloro-1-[(3-nitrophenyl)carbonyl]-1H-pyrazole |...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)n1cc(Cl)cn1
Show InChI InChI=1S/C10H6ClN3O3/c11-8-5-12-13(6-8)10(15)7-2-1-3-9(4-7)14(16)17/h1-6H
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24 -43.5n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23702
PNG
(3-[(2,4-dimethylphenyl)carbonyl]-1-[(4-fluoropheny...)
Show SMILES Cc1ccc(C(=O)c2ccn(n2)C(=O)c2ccc(F)cc2)c(C)c1
Show InChI InChI=1S/C19H15FN2O2/c1-12-3-8-16(13(2)11-12)18(23)17-9-10-22(21-17)19(24)14-4-6-15(20)7-5-14/h3-11H,1-2H3
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24 -43.5n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23710
PNG
(1-[(4-methylphenyl)carbonyl]-3-nitro-1H-pyrazole |...)
Show SMILES Cc1ccc(cc1)C(=O)n1ccc(n1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O3/c1-8-2-4-9(5-3-8)11(15)13-7-6-10(12-13)14(16)17/h2-7H,1H3
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28 -43.1n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23703
PNG
(1-benzoyl-4-nitro-1H-pyrazole | N-Benzoylpyrazole ...)
Show SMILES [O-][N+](=O)c1cnn(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C10H7N3O3/c14-10(8-4-2-1-3-5-8)12-7-9(6-11-12)13(15)16/h1-7H
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34 -42.6n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23704
PNG
(1-benzoyl-N-phenyl-1H-pyrazole-3-carboxamide | N-B...)
Show SMILES O=C(Nc1ccccc1)c1ccn(n1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H13N3O2/c21-16(18-14-9-5-2-6-10-14)15-11-12-20(19-15)17(22)13-7-3-1-4-8-13/h1-12H,(H,18,21)
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39 -42.3n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23705
PNG
(4-bromo-1-[(4-methylphenyl)carbonyl]-1H-pyrazole |...)
Show SMILES Cc1ccc(cc1)C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C11H9BrN2O/c1-8-2-4-9(5-3-8)11(15)14-7-10(12)6-13-14/h2-7H,1H3
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45 -41.9n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23711
PNG
(1-benzoyl-3-nitro-1H-pyrazole | N-Benzoylpyrazole ...)
Show SMILES [O-][N+](=O)c1ccn(n1)C(=O)c1ccccc1
Show InChI InChI=1S/C10H7N3O3/c14-10(8-4-2-1-3-5-8)12-7-6-9(11-12)13(15)16/h1-7H
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46 -41.9n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23712
PNG
(1-[(2-methylphenyl)carbonyl]-4-nitro-1H-pyrazole |...)
Show SMILES Cc1ccccc1C(=O)n1cc(cn1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O3/c1-8-4-2-3-5-10(8)11(15)13-7-9(6-12-13)14(16)17/h2-7H,1H3
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65 -41.0n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23706
PNG
(1-[(3,4-dichlorophenyl)carbonyl]-1H-pyrazole | N-B...)
Show SMILES Clc1ccc(cc1Cl)C(=O)n1cccn1
Show InChI InChI=1S/C10H6Cl2N2O/c11-8-3-2-7(6-9(8)12)10(15)14-5-1-4-13-14/h1-6H
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104 -39.9n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23707
PNG
(1-[(2-fluorophenyl)carbonyl]-5-methyl-3-nitro-1H-p...)
Show SMILES Cc1cc(nn1C(=O)c1ccccc1F)[N+]([O-])=O
Show InChI InChI=1S/C11H8FN3O3/c1-7-6-10(15(17)18)13-14(7)11(16)8-4-2-3-5-9(8)12/h2-6H,1H3
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107 -39.8n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23726
PNG
(1,1-dimethylprop-2-yn-1-yl 4-methoxybenzoate, 10 |...)
Show SMILES COc1ccc(cc1)C(=O)OC(C)(C)C#C
Show InChI InChI=1S/C13H14O3/c1-5-13(2,3)16-12(14)10-6-8-11(15-4)9-7-10/h1,6-9H,2-4H3
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110 -39.7n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23713
PNG
(4-chloro-1-[(2-methylphenyl)carbonyl]-1H-pyrazole ...)
Show SMILES Cc1ccccc1C(=O)n1cc(Cl)cn1
Show InChI InChI=1S/C11H9ClN2O/c1-8-4-2-3-5-10(8)11(15)14-7-9(12)6-13-14/h2-7H,1H3
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230 -37.9n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23714
PNG
(4-bromo-1-[(3-methylphenyl)carbonyl]-1H-pyrazole |...)
Show SMILES Cc1cccc(c1)C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C11H9BrN2O/c1-8-3-2-4-9(5-8)11(15)14-7-10(12)6-13-14/h2-7H,1H3
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250 -37.7n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23727
PNG
(N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide | N,N-...)
Show SMILES COc1ccc(cc1OC)C(=O)N(CC#N)CC#N
Show InChI InChI=1S/C13H13N3O3/c1-18-11-4-3-10(9-12(11)19-2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3
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290 -37.3n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23715
PNG
(4-bromo-1-[(2-methylphenyl)carbonyl]-1H-pyrazole |...)
Show SMILES Cc1ccccc1C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C11H9BrN2O/c1-8-4-2-3-5-10(8)11(15)14-7-9(12)6-13-14/h2-7H,1H3
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300 -37.2n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23716
PNG
(N-Benzoylpyrazole deriv., 24 | N-{4-[(3-methyl-1H-...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)n1ccc(C)n1
Show InChI InChI=1S/C13H13N3O2/c1-9-7-8-16(15-9)13(18)11-3-5-12(6-4-11)14-10(2)17/h3-8H,1-2H3,(H,14,17)
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300 -37.2n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23728
PNG
(2-(2-methoxyphenoxy)-N'-(thiophen-2-ylcarbonyl)ace...)
Show SMILES COc1ccccc1OCC(=O)NNC(=O)c1cccs1
Show InChI InChI=1S/C14H14N2O4S/c1-19-10-5-2-3-6-11(10)20-9-13(17)15-16-14(18)12-7-4-8-21-12/h2-8H,9H2,1H3,(H,15,17)(H,16,18)
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820 -34.7n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23717
PNG
(4-chloro-1-[(2-chlorophenyl)carbonyl]-1H-pyrazole ...)
Show SMILES Clc1cnn(c1)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C10H6Cl2N2O/c11-7-5-13-14(6-7)10(15)8-3-1-2-4-9(8)12/h1-6H
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1.00E+3 -34.2n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23708
PNG
(4-bromo-1-[(2,6-difluorophenyl)carbonyl]-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C10H5BrF2N2O/c11-6-4-14-15(5-6)10(16)9-7(12)2-1-3-8(9)13/h1-5H
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1.10E+3 -34.0n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23718
PNG
(1-[(2-methylphenyl)carbonyl]-1H-pyrazole | N-Benzo...)
Show SMILES Cc1ccccc1C(=O)n1cccn1
Show InChI InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)11(14)13-8-4-7-12-13/h2-8H,1H3
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3.40E+3 -31.2n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23719
PNG
(4-bromo-1-[(2-chloro-4,5-difluorophenyl)carbonyl]-...)
Show SMILES Fc1cc(Cl)c(cc1F)C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C10H4BrClF2N2O/c11-5-3-15-16(4-5)10(17)6-1-8(13)9(14)2-7(6)12/h1-4H
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7.20E+3 -29.4n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23720
PNG
(1-[(4-tert-butylphenyl)carbonyl]-4-chloro-1H-pyraz...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)n1cc(Cl)cn1
Show InChI InChI=1S/C14H15ClN2O/c1-14(2,3)11-6-4-10(5-7-11)13(18)17-9-12(15)8-16-17/h4-9H,1-3H3
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9.00E+3 -28.8n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23721
PNG
(4-chloro-1-[(2-fluorophenyl)carbonyl]-3,5-dimethyl...)
Show SMILES Cc1nn(C(=O)c2ccccc2F)c(C)c1Cl
Show InChI InChI=1S/C12H10ClFN2O/c1-7-11(13)8(2)16(15-7)12(17)9-5-3-4-6-10(9)14/h3-6H,1-2H3
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9.00E+3 -28.8n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23722
PNG
(4-chloro-1-[(4-chlorophenyl)carbonyl]-3,5-dimethyl...)
Show SMILES Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
Show InChI InChI=1S/C12H10Cl2N2O/c1-7-11(14)8(2)16(15-7)12(17)9-3-5-10(13)6-4-9/h3-6H,1-2H3
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1.07E+4 -28.4n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23723
PNG
(4-bromo-1-[(4-methoxyphenyl)carbonyl]-3,5-dimethyl...)
Show SMILES COc1ccc(cc1)C(=O)n1nc(C)c(Br)c1C
Show InChI InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)13(17)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3
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2.45E+4 -26.3n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23724
PNG
(1-[(2-bromophenyl)carbonyl]-1H-pyrazole | N-Benzoy...)
Show SMILES Brc1ccccc1C(=O)n1cccn1
Show InChI InChI=1S/C10H7BrN2O/c11-9-5-2-1-4-8(9)10(14)13-7-3-6-12-13/h1-7H
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2.99E+4 -25.8n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM23725
PNG
(3,4,5-trimethyl-1-[(3,4,5-trimethoxyphenyl)carbony...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)n1nc(C)c(C)c1C
Show InChI InChI=1S/C16H20N2O4/c1-9-10(2)17-18(11(9)3)16(19)12-7-13(20-4)15(22-6)14(8-12)21-5/h7-8H,1-6H3
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5.09E+4 -24.5n/an/an/an/an/a7.525



Montana State University



Assay Description
HTS was performed in black flat-bottom 96-well microtiter plates. The reaction was initiated by addition of elastase substrate to the reaction buffer...


J Med Chem 50: 4928-38 (2007)


Article DOI: 10.1021/jm070600+
BindingDB Entry DOI: 10.7270/Q2ST7N5S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35267
PNG
(tripeptide-based inhibitor, 14j)
Show SMILES CC(C)[C@H](NC(=O)CN1C(=O)N(CC(O)=O)C(=O)C1(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C31H40N6O9/c1-16(2)23(25(41)27-32-18-10-7-8-12-20(18)46-27)34-26(42)19-11-9-13-35(19)28(43)24(17(3)4)33-21(38)14-37-30(45)36(15-22(39)40)29(44)31(37,5)6/h7-8,10,12,16-17,19,23-24H,9,11,13-15H2,1-6H3,(H,33,38)(H,34,42)(H,39,40)/t19-,23-,24-/m0/s1
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n/an/a 47n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35268
PNG
(tripeptide-based inhibitor, 14k)
Show SMILES CC(C)[C@H](NC(=O)CN1C(=O)N(CC(O)=O)C(C)(C)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C31H40N6O9/c1-16(2)23(25(41)27-32-18-10-7-8-12-20(18)46-27)34-26(42)19-11-9-13-35(19)28(43)24(17(3)4)33-21(38)14-36-29(44)31(5,6)37(30(36)45)15-22(39)40/h7-8,10,12,16-17,19,23-24H,9,11,13-15H2,1-6H3,(H,33,38)(H,34,42)(H,39,40)/t19-,23-,24-/m0/s1
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n/an/a 23n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35269
PNG
(tripeptide-based inhibitor, 14l)
Show SMILES CC(C)[C@H](NC(=O)CN1CCN(CC(O)=O)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C29H38N6O8/c1-16(2)23(25(39)27-30-18-8-5-6-10-20(18)43-27)32-26(40)19-9-7-11-35(19)28(41)24(17(3)4)31-21(36)14-33-12-13-34(29(33)42)15-22(37)38/h5-6,8,10,16-17,19,23-24H,7,9,11-15H2,1-4H3,(H,31,36)(H,32,40)(H,37,38)/t19-,23-,24-/m0/s1
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n/an/a 17n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35270
PNG
(tripeptide-based inhibitor, 14m)
Show SMILES CC(C)[C@H](NC(=O)CN1CC(=O)N(CC(O)=O)CC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H38N6O9/c1-16(2)25(27(42)29-31-18-8-5-6-10-20(18)45-29)33-28(43)19-9-7-11-36(19)30(44)26(17(3)4)32-21(37)12-34-13-23(39)35(14-22(34)38)15-24(40)41/h5-6,8,10,16-17,19,25-26H,7,9,11-15H2,1-4H3,(H,32,37)(H,33,43)(H,40,41)/t19-,25-,26-/m0/s1
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n/an/a 62n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35271
PNG
(tripeptide-based inhibitor, 14n)
Show SMILES CC(C)[C@H](NC(=O)CN1CCN(CC(O)=O)C(=O)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H38N6O9/c1-16(2)23(25(40)27-31-18-8-5-6-10-20(18)45-27)33-26(41)19-9-7-11-36(19)28(42)24(17(3)4)32-21(37)14-34-12-13-35(15-22(38)39)30(44)29(34)43/h5-6,8,10,16-17,19,23-24H,7,9,11-15H2,1-4H3,(H,32,37)(H,33,41)(H,38,39)/t19-,23-,24-/m0/s1
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n/an/a 30n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35272
PNG
(tripeptide-based inhibitor, 14o)
Show SMILES CC(C)[C@H](NC(=O)CN1CCN(CC(O)=O)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C30H42N6O7/c1-18(2)25(27(40)29-31-20-8-5-6-10-22(20)43-29)33-28(41)21-9-7-11-36(21)30(42)26(19(3)4)32-23(37)16-34-12-14-35(15-13-34)17-24(38)39/h5-6,8,10,18-19,21,25-26H,7,9,11-17H2,1-4H3,(H,32,37)(H,33,41)(H,38,39)/t21-,25-,26-/m0/s1
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n/an/a 62n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35273
PNG
(tripeptide-based inhibitor, 14p)
Show SMILES CC(C)[C@H](NC(=O)Cn1ccc(=O)n(CC(O)=O)c1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H40N6O9/c1-18(2)25(27(42)29(44)32-15-20-9-6-5-7-10-20)34-28(43)21-11-8-13-36(21)30(45)26(19(3)4)33-22(38)16-35-14-12-23(39)37(31(35)46)17-24(40)41/h5-7,9-10,12,14,18-19,21,25-26H,8,11,13,15-17H2,1-4H3,(H,32,44)(H,33,38)(H,34,43)(H,40,41)/t21-,25-,26-/m0/s1
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PubMed
n/an/a 21n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35274
PNG
(tripeptide-based inhibitor, 14q)
Show SMILES CC(C)[C@H](NC(=O)CN1CCN(CC(O)=O)C(=O)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H42N6O9/c1-18(2)24(26(41)28(43)32-15-20-9-6-5-7-10-20)34-27(42)21-11-8-12-37(21)29(44)25(19(3)4)33-22(38)16-35-13-14-36(17-23(39)40)31(46)30(35)45/h5-7,9-10,18-19,21,24-25H,8,11-17H2,1-4H3,(H,32,43)(H,33,38)(H,34,42)(H,39,40)/t21-,24-,25-/m0/s1
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PubMed
n/an/a 20n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35275
PNG
(tripeptide-based inhibitor, 14r)
Show SMILES COC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1ccc(=O)n(CC(O)=O)c1=O)C(C)C)C(C)C
Show InChI InChI=1S/C25H35N5O10/c1-13(2)19(21(35)24(38)40-5)27-22(36)15-7-6-9-29(15)23(37)20(14(3)4)26-16(31)11-28-10-8-17(32)30(25(28)39)12-18(33)34/h8,10,13-15,19-20H,6-7,9,11-12H2,1-5H3,(H,26,31)(H,27,36)(H,33,34)/t15-,19-,20-/m0/s1
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n/an/a 6.60n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35276
PNG
(tripeptide-based inhibitor, 14s)
Show SMILES COC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(O)=O)C(=O)C1=O)C(C)C)C(C)C
Show InChI InChI=1S/C25H37N5O10/c1-13(2)18(20(34)25(39)40-5)27-21(35)15-7-6-8-30(15)22(36)19(14(3)4)26-16(31)11-28-9-10-29(12-17(32)33)24(38)23(28)37/h13-15,18-19H,6-12H2,1-5H3,(H,26,31)(H,27,35)(H,32,33)/t15-,18-,19-/m0/s1
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PubMed
n/an/a 6.60n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM35277
PNG
(tripeptide-based inhibitor, 14t)
Show SMILES CC(C)[C@H](NC(=O)Cn1ccc(=O)n(CC(O)=O)c1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C24H32F3N5O8/c1-12(2)18(20(37)24(25,26)27)29-21(38)14-6-5-8-31(14)22(39)19(13(3)4)28-15(33)10-30-9-7-16(34)32(23(30)40)11-17(35)36/h7,9,12-14,18-19H,5-6,8,10-11H2,1-4H3,(H,28,33)(H,29,38)(H,35,36)/t14-,18-,19-/m0/s1
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PubMed
n/an/a 28n/an/an/an/a7.537



Dainippon Sumitomo Pharma Co



Assay Description
To evaluate inhibitory effect of test compound, HNE was preincubated with each compound in the assay solution at 37 deg C for 4 min. The reaction was...


Bioorg Med Chem 17: 7477-86 (2009)


Article DOI: 10.1016/j.bmc.2009.09.020
BindingDB Entry DOI: 10.7270/Q22Z13W5
More data for this
Ligand-Target Pair
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