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Compile Data Set for Download or QSAR

Found 22 hits with Last Name = 'groutas' and Initial = 'wc'   
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))
BDBM50376931
PNG
(CHEMBL260190)
Show SMILES CCCC1N(C)S(=O)(=O)N(COC(=O)c2c(Cl)cccc2Cl)C1=O |w:3.2|
Show InChI InChI=1S/C14H16Cl2N2O5S/c1-3-5-11-13(19)18(24(21,22)17(11)2)8-23-14(20)12-9(15)6-4-7-10(12)16/h4,6-7,11H,3,5,8H2,1-2H3
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5.5n/an/an/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition human neutrophil elastase


J Med Chem 51: 2003-8 (2008)


Article DOI: 10.1021/jm700966p
BindingDB Entry DOI: 10.7270/Q2VX0HD8
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50326180
PNG
((RS)-Benzyl1-((RS)-3-benzyl-4-isobutyl-5-oxoimidaz...)
Show SMILES CC(C)CC1N(Cc2ccccc2)CN(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C31H36N4O4/c1-23(2)18-28-30(37)35(22-34(28)20-25-14-8-4-9-15-25)33-29(36)27(19-24-12-6-3-7-13-24)32-31(38)39-21-26-16-10-5-11-17-26/h3-17,23,27-28H,18-22H2,1-2H3,(H,32,38)(H,33,36)
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7.34E+3n/an/an/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of human neutrophil elastase by Dixon plot analysis


Eur J Med Chem 45: 4280-7 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.028
BindingDB Entry DOI: 10.7270/Q2RF5V6V
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50280338
PNG
(2-((S)-3-Amino-5-methyl-2-oxo-hexyl)-isoindole-1,3...)
Show SMILES CC(C)C[C@H](N)C(=O)CN1C(=O)c2ccccc2C1=O |r|
Show InChI InChI=1S/C15H18N2O3/c1-9(2)7-12(16)13(18)8-17-14(19)10-5-3-4-6-11(10)15(17)20/h3-6,9,12H,7-8,16H2,1-2H3/t12-/m0/s1
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1.75E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of human leukocyte elastase (HLE)


Bioorg Med Chem Lett 2: 175-180 (1992)


Article DOI: 10.1016/S0960-894X(01)80445-5
BindingDB Entry DOI: 10.7270/Q2HX1CK4
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50025846
PNG
(2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid me...)
Show SMILES CCC[C@H](NC(=O)n1ccnc1)C(=O)OC
Show InChI InChI=1S/C10H15N3O3/c1-3-4-8(9(14)16-2)12-10(15)13-6-5-11-7-13/h5-8H,3-4H2,1-2H3,(H,12,15)/t8-/m0/s1
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3.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ki value was evaluated for the inhibition of human leukocyte elastase


J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225469
PNG
(CHEMBL302653)
Show SMILES CCCCNC(=O)n1ccnc1CC
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4.70E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50025846
PNG
(2-[(Imidazole-1-carbonyl)-amino]-pentanoic acid me...)
Show SMILES CCC[C@H](NC(=O)n1ccnc1)C(=O)OC
Show InChI InChI=1S/C10H15N3O3/c1-3-4-8(9(14)16-2)12-10(15)13-6-5-11-7-13/h5-8H,3-4H2,1-2H3,(H,12,15)/t8-/m0/s1
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8.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50025852
PNG
(2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid met...)
Show SMILES CCCCC(NC(=O)n1ccnc1)C(=O)OC
Show InChI InChI=1S/C11H17N3O3/c1-3-4-5-9(10(15)17-2)13-11(16)14-7-6-12-8-14/h6-9H,3-5H2,1-2H3,(H,13,16)
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1.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ki value was evaluated for the inhibition of human leukocyte elastase


J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50025849
PNG
(2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric ...)
Show SMILES COC(=O)[C@@H](NC(=O)n1ccnc1)C(C)C
Show InChI InChI=1S/C10H15N3O3/c1-7(2)8(9(14)16-3)12-10(15)13-5-4-11-6-13/h4-8H,1-3H3,(H,12,15)/t8-/m0/s1
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1.11E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225473
PNG
(CHEMBL65258)
Show SMILES [H][C@@](CC(C)C)(NC(=O)n1ccnc1)C(=O)OC
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1.17E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225471
PNG
(CHEMBL63295)
Show SMILES [H][C@](NC(=O)n1ccnc1)(C(C)CC)C(=O)OC
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1.22E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225472
PNG
(CHEMBL63484 | Imidazole-1-Carboxylic Acid Butylami...)
Show SMILES CCCCNC(=O)n1ccnc1
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1.40E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50025849
PNG
(2-[(Imidazole-1-carbonyl)-amino]-3-methyl-butyric ...)
Show SMILES COC(=O)[C@@H](NC(=O)n1ccnc1)C(C)C
Show InChI InChI=1S/C10H15N3O3/c1-7(2)8(9(14)16-3)12-10(15)13-5-4-11-6-13/h4-8H,1-3H3,(H,12,15)/t8-/m0/s1
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1.80E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ki value was evaluated for the inhibition of human leukocyte elastase


J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50025852
PNG
(2-[(Imidazole-1-carbonyl)-amino]-hexanoic acid met...)
Show SMILES CCCCC(NC(=O)n1ccnc1)C(=O)OC
Show InChI InChI=1S/C11H17N3O3/c1-3-4-5-9(10(15)17-2)13-11(16)14-7-6-12-8-14/h6-9H,3-5H2,1-2H3,(H,13,16)
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1.94E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225467
PNG
(CHEMBL293476)
Show SMILES CCCCCCCc1nccn1C(=O)NCCCC
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2.41E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225470
PNG
(CHEMBL294543)
Show SMILES CCCCNC(=O)n1ccnc1C
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2.41E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa (Pig))
BDBM50225468
PNG
(CHEMBL63581)
Show SMILES CCCCNC(=O)n1cnc(C)c1
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7.23E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 204-9 (1985)


BindingDB Entry DOI: 10.7270/Q29S1Q1V
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50436488
PNG
(CHEMBL2397338)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@H](NC1=O)C=O)nn2)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C27H37N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15-16,18,20,22-23H,6,9-14,17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 Nancy 3Cpro


Bioorg Med Chem Lett 23: 3709-12 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.021
BindingDB Entry DOI: 10.7270/Q22Z16XV
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50024652
PNG
(3-Dodecanoyl-4-hydroxy-6-methyl-pyran-2-one | CHEM...)
Show SMILES CCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
Show InChI InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-15(19)17-16(20)13-14(2)22-18(17)21/h13,20H,3-12H2,1-2H3
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n/an/a 2.68E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human leukocyte elastase


J Med Chem 28: 1106-9 (1985)


BindingDB Entry DOI: 10.7270/Q2610ZBW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50025858
PNG
(3-Hexadecanoyl-4-hydroxy-6-methyl-pyran-2-one | CH...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)cc(C)oc1=O
Show InChI InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21-20(24)17-18(2)26-22(21)25/h17,24H,3-16H2,1-2H3
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n/an/a 3.58E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human leukocyte elastase


J Med Chem 28: 1106-9 (1985)


BindingDB Entry DOI: 10.7270/Q2610ZBW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50025857
PNG
(4-Hydroxy-6-undecyl-1H-pyridin-2-one | CHEMBL13276)
Show SMILES CCCCCCCCCCCc1cc(O)cc(=O)[nH]1
Show InChI InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(18)13-16(19)17-14/h12-13H,2-11H2,1H3,(H2,17,18,19)
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n/an/a 1.53E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human leukocyte elastase


J Med Chem 28: 1106-9 (1985)


BindingDB Entry DOI: 10.7270/Q2610ZBW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50025856
PNG
(6-(1-Butyl-heptyl)-4-hydroxy-pyran-2-one | CHEMBL1...)
Show SMILES CCCCCCC(CCCC)c1cc(O)cc(=O)o1
Show InChI InChI=1S/C16H26O3/c1-3-5-7-8-10-13(9-6-4-2)15-11-14(17)12-16(18)19-15/h11-13,17H,3-10H2,1-2H3
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n/an/a 1.62E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human leukocyte elastase


J Med Chem 28: 1106-9 (1985)


BindingDB Entry DOI: 10.7270/Q2610ZBW
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50024661
PNG
(4-Hydroxy-6-undecyl-pyran-2-one | CHEMBL7424)
Show SMILES CCCCCCCCCCCc1cc(O)cc(=O)o1
Show InChI InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-14(17)13-16(18)19-15/h12-13,17H,2-11H2,1H3
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n/an/a 3.15E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against human leukocyte elastase


J Med Chem 28: 1106-9 (1985)


BindingDB Entry DOI: 10.7270/Q2610ZBW
More data for this
Ligand-Target Pair