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Compile Data Set for Download or QSAR

Found 144 hits with Last Name = 'guedes' and Initial = 'rc'   
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))
BDBM50303364
PNG
(1-(4-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-27-20-22-16-7-5-6-8-17(16)26-20/h5-12H,3-4,13H2,1-2H3
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0.340n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303371
PNG
(1-(6-((Benzo[d]thiazol-2-ylthio)methyl)pyridin-3-y...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nc3ccccc3s2)nc1
Show InChI InChI=1S/C20H19N3O2S2/c1-3-20(4-2)17(24)23(18(20)25)14-10-9-13(21-11-14)12-26-19-22-15-7-5-6-8-16(15)27-19/h5-11H,3-4,12H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235615
PNG
(3,3-diethyl-1-(4-methoxyphenyl)azetidine-2,4-dione...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(OC)cc1
Show InChI InChI=1S/C14H17NO3/c1-4-14(5-2)12(16)15(13(14)17)10-6-8-11(18-3)9-7-10/h6-9H,4-5H2,1-3H3
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0.710n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303369
PNG
(1-(4-((Benzo[d]thiazol-2-ylthio)methyl)phenyl)-3,3...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-26-20-22-16-7-5-6-8-17(16)27-20/h5-12H,3-4,13H2,1-2H3
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0.820n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303373
PNG
(3-butyl-3-ethyl-1-phenylazetidine-2,4-dione | CHEM...)
Show SMILES CCCCC1(CC)C(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C15H19NO2/c1-3-5-11-15(4-2)13(17)16(14(15)18)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
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0.850n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303363
PNG
(2-(4-(3,3-Diethyl-2,4-dioxoazetidin-1-yl)benzylthi...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nc3cc(ccc3o2)C(O)=O)cc1
Show InChI InChI=1S/C22H20N2O5S/c1-3-22(4-2)19(27)24(20(22)28)15-8-5-13(6-9-15)12-30-21-23-16-11-14(18(25)26)7-10-17(16)29-21/h5-11H,3-4,12H2,1-2H3,(H,25,26)
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1n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303370
PNG
(1-(4-((5-Phenyl-1,3,4-oxadiazol-2-ylthio)methyl)ph...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2nnc(o2)-c2ccccc2)cc1
Show InChI InChI=1S/C22H21N3O3S/c1-3-22(4-2)19(26)25(20(22)27)17-12-10-15(11-13-17)14-29-21-24-23-18(28-21)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235613
PNG
(3,3-diethyl-1-phenylazetidine-2,4-dione | CHEMBL27...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C13H15NO2/c1-3-13(4-2)11(15)14(12(13)16)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
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1.21n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303357
PNG
(3,3-Diethyl-1-(6-methylpyridin-3-yl)azetidine-2,4-...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(C)nc1
Show InChI InChI=1S/C13H16N2O2/c1-4-13(5-2)11(16)15(12(13)17)10-7-6-9(3)14-8-10/h6-8H,4-5H2,1-3H3
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1.30n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303372
PNG
(3,3-Diethyl-1-(4-((phenylthio)methyl)phenyl)azetid...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CSc2ccccc2)cc1
Show InChI InChI=1S/C20H21NO2S/c1-3-20(4-2)18(22)21(19(20)23)16-12-10-15(11-13-16)14-24-17-8-6-5-7-9-17/h5-13H,3-4,14H2,1-2H3
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1.80n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303356
PNG
(3,3-Diethyl-1-(pyridin-3-yl)azetidine-2,4-dione | ...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1cccnc1
Show InChI InChI=1S/C12H14N2O2/c1-3-12(4-2)10(15)14(11(12)16)9-6-5-7-13-8-9/h5-8H,3-4H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303361
PNG
(3-Ethyl-3-isobutyl-1-phenylazetidine-2,4-dione | C...)
Show SMILES CCC1(CC(C)C)C(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C15H19NO2/c1-4-15(10-11(2)3)13(17)16(14(15)18)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
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3.90n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303365
PNG
(1-(2-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1CSc1nc2ccccc2o1
Show InChI InChI=1S/C21H20N2O3S/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-27-20-22-15-10-6-8-12-17(15)26-20/h5-12H,3-4,13H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235616
PNG
(1-(4-chlorophenyl)-3,3-dimethylazetidine-2,4-dione...)
Show SMILES CC1(C)C(=O)N(C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClNO2/c1-11(2)9(14)13(10(11)15)8-5-3-7(12)4-6-8/h3-6H,1-2H3
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23.8n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303358
PNG
(3,3-Diethyl-1-(naphthalen-1-yl)azetidine-2,4-dione...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1cccc2ccccc12
Show InChI InChI=1S/C17H17NO2/c1-3-17(4-2)15(19)18(16(17)20)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3
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33.9n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235610
PNG
(1-benzyl-3,3-dimethylazetidine-2,4-dione | CHEMBL5...)
Show SMILES CC1(C)C(=O)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C12H13NO2/c1-12(2)10(14)13(11(12)15)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
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34.4n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235611
PNG
(4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)benzonitrile...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C14H14N2O2/c1-3-14(4-2)12(17)16(13(14)18)11-7-5-10(9-15)6-8-11/h5-8H,3-4H2,1-2H3
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63.5n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303362
PNG
(1-(2-((Benzo[d]thiazol-2-ylthio)methyl)phenyl)-3,3...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1CSc1nc2ccccc2s1
Show InChI InChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-26-20-22-15-10-6-8-12-17(15)27-20/h5-12H,3-4,13H2,1-2H3
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99.3n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303359
PNG
(1-benzyl-3,3-diethylazetidine-2,4-dione | CHEMBL27...)
Show SMILES CCC1(CC)C(=O)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C14H17NO2/c1-3-14(4-2)12(16)15(13(14)17)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
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114n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303374
PNG
(3-Benzyl-3-ethyl-1-phenylazetidine-2,4-dione | CHE...)
Show SMILES CCC1(Cc2ccccc2)C(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C18H17NO2/c1-2-18(13-14-9-5-3-6-10-14)16(20)19(17(18)21)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
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127n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303368
PNG
(1-(2-((1-Methyl-1H-imidazol-2-ylthio)methyl)phenyl...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1CSc1nccn1C
Show InChI InChI=1S/C18H21N3O2S/c1-4-18(5-2)15(22)21(16(18)23)14-9-7-6-8-13(14)12-24-17-19-10-11-20(17)3/h6-11H,4-5,12H2,1-3H3
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203n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303360
PNG
(CHEMBL271820 | ethyl 2-(3,3-Diethyl-2,4-dioxoazeti...)
Show SMILES CCOC(=O)CN1C(=O)C(CC)(CC)C1=O
Show InChI InChI=1S/C11H17NO4/c1-4-11(5-2)9(14)12(10(11)15)7-8(13)16-6-3/h4-7H2,1-3H3
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219n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303355
PNG
(3,3-Diethyl-1-o-tolylazetidine-2,4-dione | CHEMBL5...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccccc1C
Show InChI InChI=1S/C14H17NO2/c1-4-14(5-2)12(16)15(13(14)17)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
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233n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303366
PNG
(3-Benzyl-3-methyl-1-phenylazetidine-2,4-dione | CH...)
Show SMILES CC1(Cc2ccccc2)C(=O)N(C1=O)c1ccccc1
Show InChI InChI=1S/C17H15NO2/c1-17(12-13-8-4-2-5-9-13)15(19)18(16(17)20)14-10-6-3-7-11-14/h2-11H,12H2,1H3
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4.45E+3n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase after 20 mins


J Med Chem 53: 241-53 (2010)


Article DOI: 10.1021/jm901082k
BindingDB Entry DOI: 10.7270/Q23B607D
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50235611
PNG
(4-(3,3-diethyl-2,4-dioxoazetidin-1-yl)benzonitrile...)
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C14H14N2O2/c1-3-14(4-2)12(17)16(13(14)18)11-7-5-10(9-15)6-8-11/h5-8H,3-4H2,1-2H3
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6.35E+4n/an/an/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase


J Med Chem 51: 1783-90 (2008)


Article DOI: 10.1021/jm701257h
BindingDB Entry DOI: 10.7270/Q2ST7QPB
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release


Eur J Med Chem 45: 3858-63 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.039
BindingDB Entry DOI: 10.7270/Q2X63N59
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM10246
PNG
((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r|
Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
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n/an/a 59.1n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 assessed as fluorescent 7-amido-4-methylcoumarin release


Eur J Med Chem 45: 3858-63 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.039
BindingDB Entry DOI: 10.7270/Q2X63N59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444295
PNG
(CHEMBL3093806)
Show SMILES CC(C)(C)C(=O)Oc1cn(c(CSc2nc3cc(ccc3o2)C(O)=O)cc1=O)-c1ccccc1
Show InChI InChI=1S/C25H22N2O6S/c1-25(2,3)23(31)32-21-13-27(16-7-5-4-6-8-16)17(12-19(21)28)14-34-24-26-18-11-15(22(29)30)9-10-20(18)33-24/h4-13H,14H2,1-3H3,(H,29,30)
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n/an/a 80n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444297
PNG
(CHEMBL3093815)
Show SMILES CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
Show InChI InChI=1S/C18H17NO4S2/c1-18(2,3)16(21)23-14-9-22-11(8-13(14)20)10-24-17-19-12-6-4-5-7-15(12)25-17/h4-9H,10H2,1-3H3
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n/an/a 110n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 112n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 2 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444296
PNG
(CHEMBL3093814)
Show SMILES CC(C)(C)C(=O)Oc1coc(CSc2nc3cc(ccc3o2)C(O)=O)cc1=O
Show InChI InChI=1S/C19H17NO7S/c1-19(2,3)17(24)26-15-8-25-11(7-13(15)21)9-28-18-20-12-6-10(16(22)23)4-5-14(12)27-18/h4-8H,9H2,1-3H3,(H,22,23)
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n/an/a 180n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM203861
PNG
((5-(acetylamino)-2-[2-(4-isothiocyanato-3-sulfophe...)
Show SMILES CC(=O)Nc1ccc(\C=C\c2ccc(N=C=S)c(c2)S([O-])(=O)=O)c(c1)S([O-])(=O)=O
Show InChI InChI=1S/C17H14N2O7S3/c1-11(20)19-14-6-5-13(16(9-14)28(21,22)23)4-2-12-3-7-15(18-10-27)17(8-12)29(24,25)26/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b4-2+
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n/an/a 250n/an/an/an/a7.5n/a



Universidade de Lisboa



Assay Description
In this assay, the complementary single-stranded oligonucleotides at 100 μm were mixed at a 1:1 ratio and annealed in assay buffer (50 mm Tris pH ...


Chem Biol Drug Des 88: 915-925 (2016)


Article DOI: 10.1111/cbdd.12826
BindingDB Entry DOI: 10.7270/Q2Q52NGR
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444300
PNG
(CHEMBL3093808)
Show SMILES O=C(Oc1cn(c(CSc2nc3ccccc3s2)cc1=O)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H18N2O3S2/c29-22-15-20(17-32-26-27-21-13-7-8-14-24(21)33-26)28(19-11-5-2-6-12-19)16-23(22)31-25(30)18-9-3-1-4-10-18/h1-16H,17H2
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n/an/a 280n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444301
PNG
(CHEMBL3093809)
Show SMILES CCC(CC)C(=O)Oc1cn(c(CSc2nc3ccccc3s2)cc1=O)-c1ccccc1
Show InChI InChI=1S/C25H24N2O3S2/c1-3-17(4-2)24(29)30-22-15-27(18-10-6-5-7-11-18)19(14-21(22)28)16-31-25-26-20-12-8-9-13-23(20)32-25/h5-15,17H,3-4,16H2,1-2H3
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n/an/a 300n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444312
PNG
(CHEMBL3093821)
Show SMILES CC(C)(C)C(=O)Oc1coc(CSc2nnc(NC(=O)c3ccccc3)s2)cc1=O
Show InChI InChI=1S/C20H19N3O5S2/c1-20(2,3)17(26)28-15-10-27-13(9-14(15)24)11-29-19-23-22-18(30-19)21-16(25)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,21,22,25)
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n/an/a 450n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Cysteine protease falcipain-3


(Plasmodium falciparum)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 482n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence ...


Eur J Med Chem 46: 927-33 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.008
BindingDB Entry DOI: 10.7270/Q2ZC8345
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444307
PNG
(CHEMBL3093816)
Show SMILES CC(C)(C)C(=O)Oc1coc(CSc2nc3ccccc3o2)cc1=O
Show InChI InChI=1S/C18H17NO5S/c1-18(2,3)16(21)23-15-9-22-11(8-13(15)20)10-25-17-19-12-6-4-5-7-14(12)24-17/h4-9H,10H2,1-3H3
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n/an/a 670n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444302
PNG
(CHEMBL3093810)
Show SMILES CC(C)(C)C(=O)Oc1cn(c(CSc2nc3ccccc3s2)cc1=O)-c1ccccc1
Show InChI InChI=1S/C24H22N2O3S2/c1-24(2,3)22(28)29-20-14-26(16-9-5-4-6-10-16)17(13-19(20)27)15-30-23-25-18-11-7-8-12-21(18)31-23/h4-14H,15H2,1-3H3
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n/an/a 960n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444306
PNG
(CHEMBL3091487)
Show SMILES CCC(CC)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O
Show InChI InChI=1S/C19H19NO4S2/c1-3-12(4-2)18(22)24-16-10-23-13(9-15(16)21)11-25-19-20-14-7-5-6-8-17(14)26-19/h5-10,12H,3-4,11H2,1-2H3
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n/an/a 1.19E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444305
PNG
(CHEMBL3093812)
Show SMILES CC(C)(C)C(=O)Oc1cn(c(CSc2nc3ccccc3o2)cc1=O)-c1ccccc1
Show InChI InChI=1S/C24H22N2O4S/c1-24(2,3)22(28)29-21-14-26(16-9-5-4-6-10-16)17(13-19(21)27)15-31-23-25-18-11-7-8-12-20(18)30-23/h4-14H,15H2,1-3H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte proteinase 3


(Homo sapiens (Human))
BDBM50384111
PNG
(CHEMBL2029556)
Show SMILES COc1ccc(cc1)C(=O)N1C(=O)OC(C)(C)C1=O
Show InChI InChI=1S/C13H13NO5/c1-13(2)11(16)14(12(17)19-13)10(15)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 60 mins


Bioorg Med Chem Lett 22: 3993-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.093
BindingDB Entry DOI: 10.7270/Q2NZ88PG
More data for this
Ligand-Target Pair
Kallikrein-1 (KLK1)


(Homo sapiens (Human))
BDBM50084637
PNG
(2,2-Dimethyl-propionic acid 4-[2-(carboxymethyl-ca...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC(O)=O
Show InChI InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
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PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein using H-Pro-Phe-Arg-AMC acetate salt as substrate measured for 30 mins by spectrophotometry


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50384108
PNG
(CHEMBL2029554)
Show SMILES CC1(C)OC(=O)N(Cc2ccccc2)C1=O
Show InChI InChI=1S/C12H13NO3/c1-12(2)10(14)13(11(15)16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of cathepsin G using Suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate after 30 mins


Bioorg Med Chem Lett 22: 3993-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.093
BindingDB Entry DOI: 10.7270/Q2NZ88PG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444299
PNG
(CHEMBL3093807)
Show SMILES COc1ccccc1C(=O)Oc1cn(c(CSc2nc3ccccc3s2)cc1=O)-c1ccccc1
Show InChI InChI=1S/C27H20N2O4S2/c1-32-23-13-7-5-11-20(23)26(31)33-24-16-29(18-9-3-2-4-10-18)19(15-22(24)30)17-34-27-28-21-12-6-8-14-25(21)35-27/h2-16H,17H2,1H3
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n/an/a 2.46E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50384112
PNG
(CHEMBL2029557)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1C(=O)OC(C)(C)C1=O
Show InChI InChI=1S/C12H13NO5S/c1-8-4-6-9(7-5-8)19(16,17)13-10(14)12(2,3)18-11(13)15/h4-7H,1-3H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using chromogenic substrate (N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide after 120 mins


Bioorg Med Chem Lett 22: 3993-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.093
BindingDB Entry DOI: 10.7270/Q2NZ88PG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444311
PNG
(CHEMBL3093820)
Show SMILES CC(C)(C)C(=O)Oc1coc(CSc2nnc(s2)-c2ccccc2)cc1=O
Show InChI InChI=1S/C19H18N2O4S2/c1-19(2,3)17(23)25-15-10-24-13(9-14(15)22)11-26-18-21-20-16(27-18)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444304
PNG
(CHEMBL3093813)
Show SMILES CCC(CC)C(=O)Oc1cn(c(CSc2nc3ccccc3o2)cc1=O)-c1ccccc1
Show InChI InChI=1S/C25H24N2O4S/c1-3-17(4-2)24(29)30-23-15-27(18-10-6-5-7-11-18)19(14-21(23)28)16-32-25-26-20-12-8-9-13-22(20)31-25/h5-15,17H,3-4,16H2,1-2H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
Leukocyte proteinase 3


(Homo sapiens (Human))
BDBM50384104
PNG
(CHEMBL2029559)
Show SMILES COc1ccc(cc1)C(=O)n1c(O)c(oc1=O)-c1ccccc1
Show InChI InChI=1S/C17H13NO5/c1-22-13-9-7-12(8-10-13)15(19)18-16(20)14(23-17(18)21)11-5-3-2-4-6-11/h2-10,20H,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of proteinase 3 using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate after 60 mins


Bioorg Med Chem Lett 22: 3993-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.093
BindingDB Entry DOI: 10.7270/Q2NZ88PG
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50444303
PNG
(CHEMBL3093811)
Show SMILES O=C(Oc1cn(c(CSc2nc3ccccc3o2)cc1=O)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H18N2O4S/c29-22-15-20(17-33-26-27-21-13-7-8-14-23(21)32-26)28(19-11-5-2-6-12-19)16-24(22)31-25(30)18-9-3-1-4-10-18/h1-16H,17H2
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PubMed
n/an/a 5.19E+3n/an/an/an/an/an/a



Universidade de Lisboa

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as substrate incubated for 30 mins prior to substrate addition measured for...


J Med Chem 56: 9802-6 (2014)


Article DOI: 10.1021/jm4011725
BindingDB Entry DOI: 10.7270/Q2RX9DJ9
More data for this
Ligand-Target Pair
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