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Compile Data Set for Download or QSAR

Found 249 hits with Last Name = 'moreira' and Initial = 'r'   
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))
BDBM234270
PNG
(4-oxo-β-lactam (3))
Show SMILES CCC1(CC)C(=O)N(C1=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C20H21NO4S/c1-3-20(4-2)18(22)21(19(20)23)16-12-10-15(11-13-16)14-26(24,25)17-8-6-5-7-9-17/h5-13H,3-4,14H2,1-2H3
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0.630 -52.5n/an/an/an/an/an/a25



University of Lisbon



Assay Description
The inhibition of the HLE was studied at 25C by continuously monitoring the absorbance at 410 nm for 20 min of a solution prepared by mixing 10 _...


J Enzyme Inhib Med Chem 26: 169-75 (2011)


Article DOI: 10.3109/14756366.2010.486794
BindingDB Entry DOI: 10.7270/Q2B56HM0
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
Papain


(Carica papaya)
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 2n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry


Bioorg Med Chem 19: 7635-42 (2011)


Article DOI: 10.1016/j.bmc.2011.10.018
BindingDB Entry DOI: 10.7270/Q290247Z
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
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 7n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Eur J Med Chem 69: 365-72 (2013)


Article DOI: 10.1016/j.ejmech.2013.08.037
BindingDB Entry DOI: 10.7270/Q2CN75BS
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50117291
PNG
(CHEMBL3613587)
Show SMILES NC(=S)N\N=C(/COc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
Show InChI InChI=1S/C15H12BrCl2N3OS/c16-10-3-1-9(2-4-10)14(20-21-15(19)23)8-22-11-5-6-12(17)13(18)7-11/h1-7H,8H2,(H3,19,21,23)/b20-14+
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n/an/a 8n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay


Eur J Med Chem 101: 818-35 (2015)


BindingDB Entry DOI: 10.7270/Q22R3TG5
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
Cruzipain


(Trypanosoma cruzi)
BDBM50058809
PNG
(CHEMBL3329524)
Show SMILES C\C(=N/Nc1nc(cs1)-c1ccc2ccccc2c1)c1ccccn1
Show InChI InChI=1S/C20H16N4S/c1-14(18-8-4-5-11-21-18)23-24-20-22-19(13-25-20)17-10-9-15-6-2-3-7-16(15)12-17/h2-13H,1H3,(H,22,24)/b23-14+
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n/an/a 10n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before subst...


Eur J Med Chem 86: 48-59 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.012
BindingDB Entry DOI: 10.7270/Q2W097M2
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50393871
PNG
(CHEMBL2158234)
Show SMILES Brc1ccc(cc1)-c1noc(n1)C(=O)NN=Cc1ccc2OCOc2c1 |w:16.18|
Show InChI InChI=1S/C17H11BrN4O4/c18-12-4-2-11(3-5-12)15-20-17(26-22-15)16(23)21-19-8-10-1-6-13-14(7-10)25-9-24-13/h1-8H,9H2,(H,21,23)
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n/an/a 30n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins


Bioorg Med Chem 20: 6423-33 (2012)


Article DOI: 10.1016/j.bmc.2012.08.047
BindingDB Entry DOI: 10.7270/Q2W95B8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50058806
PNG
(CHEMBL3329519)
Show SMILES COc1ccc(cc1)-c1csc(N\N=C(/C)c2ccccn2)n1
Show InChI InChI=1S/C17H16N4OS/c1-12(15-5-3-4-10-18-15)20-21-17-19-16(11-23-17)13-6-8-14(22-2)9-7-13/h3-11H,1-2H3,(H,19,21)/b20-12+
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n/an/a 40n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Argaminomethylcoumarin as fluorogenic substrate preincubated for 10 mins before subst...


Eur J Med Chem 86: 48-59 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.012
BindingDB Entry DOI: 10.7270/Q2W097M2
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50393873
PNG
(CHEMBL2158132)
Show SMILES COc1cc(C=NNC(=O)c2nc(no2)-c2ccc(Cl)cc2)ccc1O |w:5.4|
Show InChI InChI=1S/C17H13ClN4O4/c1-25-14-8-10(2-7-13(14)23)9-19-21-16(24)17-20-15(22-26-17)11-3-5-12(18)6-4-11/h2-9,23H,1H3,(H,21,24)
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n/an/a 40n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins


Bioorg Med Chem 20: 6423-33 (2012)


Article DOI: 10.1016/j.bmc.2012.08.047
BindingDB Entry DOI: 10.7270/Q2W95B8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50114613
PNG
((1E)-1-(3-bromophenyl)propan-1-one thiosemicarbazo...)
Show SMILES CCC(=NNC(N)=S)c1cccc(Br)c1 |w:3.3|
Show InChI InChI=1S/C10H12BrN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)
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n/an/a 40n/an/an/an/an/an/a



Federal University of Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins


Bioorg Med Chem 18: 7826-35 (2010)


Article DOI: 10.1016/j.bmc.2010.09.056
BindingDB Entry DOI: 10.7270/Q2CV4J17
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50114653
PNG
((1E)-1-(3,4-dichlorophenyl)ethan-1-one thiosemicar...)
Show SMILES CC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:2.2|
Show InChI InChI=1S/C9H9Cl2N3S/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H3,12,14,15)
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n/an/a 50n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate by fluorescence assay


Bioorg Med Chem 23: 7478-86 (2015)


BindingDB Entry DOI: 10.7270/Q2KH0Q4J
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)
Cruzipain


(Trypanosoma cruzi)
BDBM50330929
PNG
(2-[(p-Methylphenyl)thiopropylidenehydrazinyl]-5-me...)
Show SMILES Cc1sc(N=NCCCSc2ccccc2)nc1S |w:4.3|
Show InChI InChI=1S/C13H15N3S3/c1-10-12(17)15-13(19-10)16-14-8-5-9-18-11-6-3-2-4-7-11/h2-4,6-7,17H,5,8-9H2,1H3
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n/an/a 60n/an/an/an/an/an/a



Federal University of Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins


Bioorg Med Chem 18: 7826-35 (2010)


Article DOI: 10.1016/j.bmc.2010.09.056
BindingDB Entry DOI: 10.7270/Q2CV4J17
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50117285
PNG
(CHEMBL3613583)
Show SMILES NC(=S)N\N=C(/COc1ccc(F)c(Cl)c1)c1ccc(Br)cc1
Show InChI InChI=1S/C15H12BrClFN3OS/c16-10-3-1-9(2-4-10)14(20-21-15(19)23)8-22-11-5-6-13(18)12(17)7-11/h1-7H,8H2,(H3,19,21,23)/b20-14+
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n/an/a 70n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi catalytic activity of cruzain using Z-FR-AMC as substrate after 10 mins by fluorescence assay


Eur J Med Chem 101: 818-35 (2015)


BindingDB Entry DOI: 10.7270/Q22R3TG5
More data for this
Ligand-Target Pair
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
Cruzipain


(Trypanosoma cruzi)
BDBM50114653
PNG
((1E)-1-(3,4-dichlorophenyl)ethan-1-one thiosemicar...)
Show SMILES CC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:2.2|
Show InChI InChI=1S/C9H9Cl2N3S/c1-5(13-14-9(12)15)6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H3,12,14,15)
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n/an/a 100n/an/an/an/an/an/a



Federal University of Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins


Bioorg Med Chem 18: 7826-35 (2010)


Article DOI: 10.1016/j.bmc.2010.09.056
BindingDB Entry DOI: 10.7270/Q2CV4J17
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
Leukocyte elastase


(Homo sapiens (Human))
BDBM50099010
PNG
((S)-3-Fluoromethyl-7-methoxy-5,5,8-trioxo-5lambda*...)
Show SMILES CO[C@@H]1C2N(C1=O)C(C(O)=O)=C(CF)CS2(=O)=O |t:11|
Show InChI InChI=1S/C9H10FNO6S/c1-17-6-7(12)11-5(9(13)14)4(2-10)3-18(15,16)8(6)11/h6,8H,2-3H2,1H3,(H,13,14)/t6-,8?/m0/s1
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n/an/a 110n/an/an/an/an/an/a



INETI

Curated by ChEMBL


Assay Description
Second-order rate constant for the inhibition of human leukocyte elastase


Bioorg Med Chem Lett 11: 1065-8 (2001)


BindingDB Entry DOI: 10.7270/Q2X929K6
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
Cruzipain


(Trypanosoma cruzi)
BDBM50393872
PNG
(CHEMBL2158133)
Show SMILES COc1cc(C=NNC(=O)c2nc(no2)-c2ccc(Br)cc2)ccc1O |w:5.4|
Show InChI InChI=1S/C17H13BrN4O4/c1-25-14-8-10(2-7-13(14)23)9-19-21-16(24)17-20-15(22-26-17)11-3-5-12(18)6-4-11/h2-9,23H,1H3,(H,21,24)
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n/an/a 200n/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-aminomethylcoumarin as substrate after 10 mins


Bioorg Med Chem 20: 6423-33 (2012)


Article DOI: 10.1016/j.bmc.2012.08.047
BindingDB Entry DOI: 10.7270/Q2W95B8D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50330926
PNG
(2-[(p-Chlorophenylthio)propylide-1-enehydrazinyl]-...)
Show SMILES Cc1sc(N=NCCCSc2ccc(Cl)cc2)nc1O |w:4.3|
Show InChI InChI=1S/C13H14ClN3OS2/c1-9-12(18)16-13(20-9)17-15-7-2-8-19-11-5-3-10(14)4-6-11/h3-6,18H,2,7-8H2,1H3
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n/an/a 200n/an/an/an/an/an/a



Federal University of Pernambuco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins


Bioorg Med Chem 18: 7826-35 (2010)


Article DOI: 10.1016/j.bmc.2010.09.056
BindingDB Entry DOI: 10.7270/Q2CV4J17
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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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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