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Compile Data Set for Download or QSAR

Found 910 hits with Last Name = 'pinto' and Initial = 'a'   
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
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/s2
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9.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))
BDBM50123588
PNG
(CHEMBL297258)
Show SMILES Nc1nc2NCC3CN(C(=O)N3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)
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29n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of human FolD dehydrogenase activity


J Med Chem 58: 7938-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00687
BindingDB Entry DOI: 10.7270/Q2SN0BSR
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021350
PNG
(CHEMBL3287940)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O
Show InChI InChI=1/C17H23BN2O4/c1-12(2)11-15(18(23)24)19-16(21)8-10-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-7,9,12,15,23-24H,8,10-11H2,1-2H3,(H,19,21)/t15-/s2
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51n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021352
PNG
(CHEMBL3287943)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
Show InChI InChI=1/C16H20BBrN2O4/c1-10(2)7-14(17(23)24)19-15(21)9-20-6-5-11-3-4-12(18)8-13(11)16(20)22/h3-6,8,10,14,23-24H,7,9H2,1-2H3,(H,19,21)/t14-/s2
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53n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021348
PNG
(CHEMBL3287937)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ncccc2c1=O)B(O)O
Show InChI InChI=1/C16H22BN3O4/c1-11(2)10-14(17(23)24)19-15(21)6-9-20-8-5-13-12(16(20)22)4-3-7-18-13/h3-5,7-8,11,14,23-24H,6,9-10H2,1-2H3,(H,19,21)/t14-/s2
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57n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021353
PNG
(CHEMBL3287944)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
Show InChI InChI=1/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/s2
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60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021355
PNG
(CHEMBL3287946)
Show SMILES CC(C)CCNC(=O)CCn1cc(Br)c2ncccc2c1=O
Show InChI InChI=1S/C16H20BrN3O2/c1-11(2)5-8-18-14(21)6-9-20-10-13(17)15-12(16(20)22)4-3-7-19-15/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,21)
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021351
PNG
(CHEMBL3287942)
Show SMILES COc1cc2ccn(CCC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC
Show InChI InChI=1/C19H27BN2O6/c1-12(2)9-17(20(25)26)21-18(23)6-8-22-7-5-13-10-15(27-3)16(28-4)11-14(13)19(22)24/h5,7,10-12,17,25-26H,6,8-9H2,1-4H3,(H,21,23)/t17-/s2
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85n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434761
PNG
(CHEMBL2385819)
Show SMILES CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O
Show InChI InChI=1/C15H19BBrN3O4/c1-9(2)6-12(16(23)24)19-13(21)8-20-7-11(17)14-10(15(20)22)4-3-5-18-14/h3-5,7,9,12,23-24H,6,8H2,1-2H3,(H,19,21)/t12-/s2
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170n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50021350
PNG
(CHEMBL3287940)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O
Show InChI InChI=1/C17H23BN2O4/c1-12(2)11-15(18(23)24)19-16(21)8-10-20-9-7-13-5-3-4-6-14(13)17(20)22/h3-7,9,12,15,23-24H,8,10-11H2,1-2H3,(H,19,21)/t15-/s2
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240n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50021352
PNG
(CHEMBL3287943)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
Show InChI InChI=1/C16H20BBrN2O4/c1-10(2)7-14(17(23)24)19-15(21)9-20-6-5-11-3-4-12(18)8-13(11)16(20)22/h3-6,8,10,14,23-24H,7,9H2,1-2H3,(H,19,21)/t14-/s2
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290n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50021352
PNG
(CHEMBL3287943)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
Show InChI InChI=1/C16H20BBrN2O4/c1-10(2)7-14(17(23)24)19-15(21)9-20-6-5-11-3-4-12(18)8-13(11)16(20)22/h3-6,8,10,14,23-24H,7,9H2,1-2H3,(H,19,21)/t14-/s2
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310n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50434763
PNG
(CHEMBL2385817)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O
Show InChI InChI=1/C15H20BN3O4/c1-10(2)8-13(16(22)23)18-14(20)9-19-7-5-12-11(15(19)21)4-3-6-17-12/h3-7,10,13,22-23H,8-9H2,1-2H3,(H,18,20)/t13-/s2
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440n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021349
PNG
(CHEMBL3287939)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)B(O)O
Show InChI InChI=1/C16H21BN2O4/c1-11(2)9-14(17(22)23)18-15(20)10-19-8-7-12-5-3-4-6-13(12)16(19)21/h3-8,11,14,22-23H,9-10H2,1-2H3,(H,18,20)/t14-/s2
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490n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50021348
PNG
(CHEMBL3287937)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ncccc2c1=O)B(O)O
Show InChI InChI=1/C16H22BN3O4/c1-11(2)10-14(17(23)24)19-15(21)6-9-20-8-5-13-12(16(20)22)4-3-7-18-13/h3-5,7-8,11,14,23-24H,6,9-10H2,1-2H3,(H,19,21)/t14-/s2
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690n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50021349
PNG
(CHEMBL3287939)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)B(O)O
Show InChI InChI=1/C16H21BN2O4/c1-11(2)9-14(17(22)23)18-15(20)10-19-8-7-12-5-3-4-6-13(12)16(19)21/h3-8,11,14,22-23H,9-10H2,1-2H3,(H,18,20)/t14-/s2
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990n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50021351
PNG
(CHEMBL3287942)
Show SMILES COc1cc2ccn(CCC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC
Show InChI InChI=1/C19H27BN2O6/c1-12(2)9-17(20(25)26)21-18(23)6-8-22-7-5-13-10-15(27-3)16(28-4)11-14(13)19(22)24/h5,7,10-12,17,25-26H,6,8-9H2,1-4H3,(H,21,23)/t17-/s2
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1.25E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50434763
PNG
(CHEMBL2385817)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ncccc2c1=O)B(O)O
Show InChI InChI=1/C15H20BN3O4/c1-10(2)8-13(16(22)23)18-14(20)9-19-7-5-12-11(15(19)21)4-3-6-17-12/h3-7,10,13,22-23H,8-9H2,1-2H3,(H,18,20)/t13-/s2
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1.55E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50021353
PNG
(CHEMBL3287944)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
Show InChI InChI=1/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/s2
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2.04E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021356
PNG
(CHEMBL3287947)
Show SMILES CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
Show InChI InChI=1S/C16H19BrN2O2/c1-11(2)5-7-18-15(20)10-19-8-6-12-3-4-13(17)9-14(12)16(19)21/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,18,20)
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2.34E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/s2
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2.40E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128352
PNG
(CHEMBL3629184)
Show SMILES BrC1=NOC2CN(CC12)C(=O)[C@H](CCc1ccccc1)NC(=O)OCC=C
Show InChI InChI=1/C19H22BrN3O4/c1-2-10-26-19(25)21-15(9-8-13-6-4-3-5-7-13)18(24)23-11-14-16(12-23)27-22-17(14)20/h2-7,14-16H,1,8-12H2,(H,21,25)/t14?,15-,16?/s2
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2.62E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128350
PNG
(CHEMBL3629186)
Show SMILES BrC1=NO[C@@H]2CN(C[C@H]12)C(=O)[C@H](CCc1ccccc1)NC(=O)OCC=C
Show InChI InChI=1/C19H22BrN3O4/c1-2-10-26-19(25)21-15(9-8-13-6-4-3-5-7-13)18(24)23-11-14-16(12-23)27-22-17(14)20/h2-7,14-16H,1,8-12H2,(H,21,25)/t14-,15-,16+/s2
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2.73E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128351
PNG
(CHEMBL3629185)
Show SMILES BrC1=NO[C@H]2CN(C[C@@H]12)C(=O)[C@H](CCc1ccccc1)NC(=O)OCC=C
Show InChI InChI=1/C19H22BrN3O4/c1-2-10-26-19(25)21-15(9-8-13-6-4-3-5-7-13)18(24)23-11-14-16(12-23)27-22-17(14)20/h2-7,14-16H,1,8-12H2,(H,21,25)/t14-,15+,16+/s2
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3.35E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
20S proteasome chymotrypsin-like


(Homo sapiens (Human))
BDBM50021354
PNG
(CHEMBL3287945)
Show SMILES CC(C)CCNC(=O)CCn1ccc2ncccc2c1=O
Show InChI InChI=1S/C16H21N3O2/c1-12(2)5-9-18-15(20)7-11-19-10-6-14-13(16(19)21)4-3-8-17-14/h3-4,6,8,10,12H,5,7,9,11H2,1-2H3,(H,18,20)
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4.57E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128345
PNG
(CHEMBL3629346)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N[C@@H](CCc2ccccc2)C(=O)N2C[C@H]3ON=C(Br)[C@H]3C2)cc1
Show InChI InChI=1/C23H23BrN4O6/c24-21-18-12-27(13-20(18)34-26-21)22(29)19(11-8-15-4-2-1-3-5-15)25-23(30)33-14-16-6-9-17(10-7-16)28(31)32/h1-7,9-10,18-20H,8,11-14H2,(H,25,30)/t18-,19-,20+/s2
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6.81E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128349
PNG
(CHEMBL3629339)
Show SMILES CC(C)C[C@H](NC(=O)OCC=C)C(=O)N1CC2ON=C(Br)C2C1
Show InChI InChI=1/C15H22BrN3O4/c1-4-5-22-15(21)17-11(6-9(2)3)14(20)19-7-10-12(8-19)23-18-13(10)16/h4,9-12H,1,5-8H2,2-3H3,(H,17,21)/t10?,11-,12?/s2
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8.36E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128354
PNG
(CHEMBL3629181)
Show SMILES BrC1=NOC2CN(CC12)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1/C22H22BrN3O4/c23-20-17-12-26(13-19(17)30-25-20)21(27)18(11-15-7-3-1-4-8-15)24-22(28)29-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H,24,28)/t17?,18-,19?/s2
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8.41E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128347
PNG
(CHEMBL3629341)
Show SMILES CC(C)C[C@H](NC(=O)OCC=C)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1
Show InChI InChI=1/C15H22BrN3O4/c1-4-5-22-15(21)17-11(6-9(2)3)14(20)19-7-10-12(8-19)23-18-13(10)16/h4,9-12H,1,5-8H2,2-3H3,(H,17,21)/t10-,11-,12+/s2
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8.52E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128348
PNG
(CHEMBL3629340)
Show SMILES CC(C)C[C@H](NC(=O)OCC=C)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1
Show InChI InChI=1/C15H22BrN3O4/c1-4-5-22-15(21)17-11(6-9(2)3)14(20)19-7-10-12(8-19)23-18-13(10)16/h4,9-12H,1,5-8H2,2-3H3,(H,17,21)/t10-,11+,12+/s2
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9.05E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50021349
PNG
(CHEMBL3287939)
Show SMILES CC(C)C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)B(O)O
Show InChI InChI=1/C16H21BN2O4/c1-11(2)9-14(17(22)23)18-15(20)10-19-8-7-12-5-3-4-6-13(12)16(19)21/h3-8,11,14,22-23H,9-10H2,1-2H3,(H,18,20)/t14-/s2
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9.11E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM108063
PNG
(2‐({4‐[(3‐ aminopropyl)(benzyl)a...)
Show SMILES NCCCN(CCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1
Show InChI InChI=1S/C24H29N3O2/c25-13-8-16-27(18-19-9-2-1-3-10-19)15-7-6-14-26-22-17-23(28)20-11-4-5-12-21(20)24(22)29/h1-5,9-12,14,17,28-29H,6-8,13,15-16,18,25H2/b26-14+
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1.20E+4 -29.2n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128346
PNG
(CHEMBL3629344)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2ON=C(Br)C2C1
Show InChI InChI=1/C16H26BrN3O4/c1-9(2)6-11(18-15(22)23-16(3,4)5)14(21)20-7-10-12(8-20)24-19-13(10)17/h9-12H,6-8H2,1-5H3,(H,18,22)/t10?,11-,12?/s2
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1.36E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128355
PNG
(CHEMBL3629180)
Show SMILES BrC1=NO[C@@H]2CN(C[C@H]12)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC=C
Show InChI InChI=1/C18H20BrN3O4/c1-2-8-25-18(24)20-14(9-12-6-4-3-5-7-12)17(23)22-10-13-15(11-22)26-21-16(13)19/h2-7,13-15H,1,8-11H2,(H,20,24)/t13-,14-,15+/s2
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1.51E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128356
PNG
(CHEMBL3629179)
Show SMILES BrC1=NO[C@H]2CN(C[C@@H]12)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC=C
Show InChI InChI=1/C18H20BrN3O4/c1-2-8-25-18(24)20-14(9-12-6-4-3-5-7-12)17(23)22-10-13-15(11-22)26-21-16(13)19/h2-7,13-15H,1,8-11H2,(H,20,24)/t13-,14+,15+/s2
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1.66E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128357
PNG
(CHEMBL3629178)
Show SMILES BrC1=NOC2CN(CC12)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC=C
Show InChI InChI=1/C18H20BrN3O4/c1-2-8-25-18(24)20-14(9-12-6-4-3-5-7-12)17(23)22-10-13-15(11-22)26-21-16(13)19/h2-7,13-15H,1,8-11H2,(H,20,24)/t13?,14-,15?/s2
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1.68E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Proteasome component C5


(Homo sapiens (Human))
BDBM50434761
PNG
(CHEMBL2385819)
Show SMILES CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O
Show InChI InChI=1/C15H19BBrN3O4/c1-9(2)6-12(16(23)24)19-13(21)8-20-7-11(17)14-10(15(20)22)4-3-5-18-14/h3-5,7,9,12,23-24H,6,8H2,1-2H3,(H,19,21)/t12-/s2
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1.76E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of PGPH-like activity of 20S proteasome in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50128353
PNG
(CHEMBL3629183)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2ON=C(Br)C2C1
Show InChI InChI=1/C19H24BrN3O4/c1-19(2,3)26-18(25)21-14(9-12-7-5-4-6-8-12)17(24)23-10-13-15(11-23)27-22-16(13)20/h4-8,13-15H,9-11H2,1-3H3,(H,21,25)/t13?,14-,15?/s2
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1.77E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-7-amino-4-methylcoumarin assessed as substrate hydrolysis measured by fluore...


Bioorg Med Chem 23: 7053-60 (2015)


Article DOI: 10.1016/j.bmc.2015.09.029
BindingDB Entry DOI: 10.7270/Q2ZW1NQX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM108061
PNG
(Nor-lapachol)
Show SMILES CC(C)C=C1C(=O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H12O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-8H,1-2H3/b11-7-
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1.80E+4 -28.2n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM108062
PNG
(2‐({4‐[(3‐aminopropyl)(benzyl)am...)
Show SMILES CC(C)=CCc1c(O)c2ccccc2c(O)c1N=CCCCN(CCCN)Cc1ccccc1
Show InChI InChI=1S/C29H37N3O2/c1-22(2)15-16-26-27(29(34)25-14-7-6-13-24(25)28(26)33)31-18-8-9-19-32(20-10-17-30)21-23-11-4-3-5-12-23/h3-7,11-15,18,33-34H,8-10,16-17,19-21,30H2,1-2H3/b31-18+
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2.20E+4 -27.7n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50021353
PNG
(CHEMBL3287944)
Show SMILES CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
Show InChI InChI=1/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/s2
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Article
PubMed
2.37E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic alpha-chymotrypsin using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay


Eur J Med Chem 83: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.017
BindingDB Entry DOI: 10.7270/Q2DZ09WC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50174516
PNG
(5-Amino-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxa...)
Show SMILES NC1(CC2ON=C(C2C1)C(O)=O)C(O)=O
Show InChI InChI=1/C8H10N2O5/c9-8(7(13)14)1-3-4(2-8)15-10-5(3)6(11)12/h3-4H,1-2,9H2,(H,11,12)(H,13,14)
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2.70E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity for mGluR1 receptor expressed in CHO cells


J Med Chem 48: 6315-25 (2005)


Article DOI: 10.1021/jm0504499
BindingDB Entry DOI: 10.7270/Q2PC31X8
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM108063
PNG
(2‐({4‐[(3‐ aminopropyl)(benzyl)a...)
Show SMILES NCCCN(CCCC=Nc1cc(O)c2ccccc2c1O)Cc1ccccc1
Show InChI InChI=1S/C24H29N3O2/c25-13-8-16-27(18-19-9-2-1-3-10-19)15-7-6-14-26-22-17-23(28)20-11-4-5-12-21(20)24(22)29/h1-5,9-12,14,17,28-29H,6-8,13,15-16,18,25H2/b26-14+
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2.80E+4 -27.0n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50174519
PNG
((3aR,5R,6aR)-5-Amino-4,5,6,6a-tetrahydro-3aH-cyclo...)
Show SMILES N[C@]1(C[C@H]2ON=C([C@H]2C1)C(O)=O)C(O)=O
Show InChI InChI=1S/C8H10N2O5/c9-8(7(13)14)1-3-4(2-8)15-10-5(3)6(11)12/h3-4H,1-2,9H2,(H,11,12)(H,13,14)/t3-,4+,8+/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity for mGluR1 receptor expressed in CHO cells


J Med Chem 48: 6315-25 (2005)


Article DOI: 10.1021/jm0504499
BindingDB Entry DOI: 10.7270/Q2PC31X8
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM108061
PNG
(Nor-lapachol)
Show SMILES CC(C)C=C1C(=O)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H12O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-8H,1-2H3/b11-7-
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Article
PubMed
3.50E+4 -26.5n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM108062
PNG
(2‐({4‐[(3‐aminopropyl)(benzyl)am...)
Show SMILES CC(C)=CCc1c(O)c2ccccc2c(O)c1N=CCCCN(CCCN)Cc1ccccc1
Show InChI InChI=1S/C29H37N3O2/c1-22(2)15-16-26-27(29(34)25-14-7-6-13-24(25)28(26)33)31-18-8-9-19-32(20-10-17-30)21-23-11-4-3-5-12-23/h3-7,11-15,18,33-34H,8-10,16-17,19-21,30H2,1-2H3/b31-18+
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4.00E+4 -26.1n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM108064
PNG
(2‐({4‐[(3‐aminopropyl)(benzyl)am...)
Show SMILES CC(C)=Cc1c(O)c2ccccc2c(O)c1N=CCCCN(CCCN)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O2/c1-21(2)19-25-26(28(33)24-14-7-6-13-23(24)27(25)32)30-16-8-9-17-31(18-10-15-29)20-22-11-4-3-5-12-22/h3-7,11-14,16,19,32-33H,8-10,15,17-18,20,29H2,1-2H3/b30-16+
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PubMed
5.80E+4 -25.2n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM108060
PNG
(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-di...)
Show SMILES CC(C)=CCC1C(=O)C(=O)c2ccccc2C1=O
Show InChI InChI=1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12H,8H2,1-2H3
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PubMed
5.90E+4 -25.1n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM108064
PNG
(2‐({4‐[(3‐aminopropyl)(benzyl)am...)
Show SMILES CC(C)=Cc1c(O)c2ccccc2c(O)c1N=CCCCN(CCCN)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O2/c1-21(2)19-25-26(28(33)24-14-7-6-13-23(24)27(25)32)30-16-8-9-17-31(18-10-15-29)20-22-11-4-3-5-12-22/h3-7,11-14,16,19,32-33H,8-10,15,17-18,20,29H2,1-2H3/b30-16+
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PubMed
6.30E+4 -24.9n/an/an/an/an/a7.437



Institute of Chemistry, Federal University of Rio de Janeiro, Rio de Janeiro, 21941-909, Brazil.



Assay Description
The reaction mixture (final volume 200 µL) contained 5 µg/mL MAO-A or MAO-B in a 50 mM sodium phosphate buffer pH 7.4, 1 mM p-tyramine (sub...


Chem Biol Drug Des 83: 401-10 (2014)


Article DOI: 10.1111/cbdd.12255
BindingDB Entry DOI: 10.7270/Q2K072W1
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(RAT)
BDBM50174516
PNG
(5-Amino-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxa...)
Show SMILES NC1(CC2ON=C(C2C1)C(O)=O)C(O)=O
Show InChI InChI=1/C8H10N2O5/c9-8(7(13)14)1-3-4(2-8)15-10-5(3)6(11)12/h3-4H,1-2,9H2,(H,11,12)(H,13,14)
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PubMed
9.40E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Binding affinity for mGluR1 receptor expressed in CHO cells


J Med Chem 48: 6315-25 (2005)


Article DOI: 10.1021/jm0504499
BindingDB Entry DOI: 10.7270/Q2PC31X8
More data for this
Ligand-Target Pair
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