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Compile Data Set for Download or QSAR

Found 521 hits with Last Name = 'de vita' and Initial = 'd'   
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
Procathepsin L


(Homo sapiens (Human))		BDBM50451631
PNG
(CHEMBL4212454)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(nn1C)C(C)(C)C |r|
Show InChI InChI=1S/C21H28N6O2/c1-21(2,3)18-13-17(26(5)24-18)19(28)23-16(12-15-10-8-7-9-11-15)20(29)27(6)25(4)14-22/h7-11,13,16H,12H2,1-6H3,(H,23,28)/t16-/m0/s1
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 0.126n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50451625
PNG
(CHEMBL4217414)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N |r|
Show InChI InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
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 0.501n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502827
PNG
(CHEMBL4565840)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccccc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N |r|
Show InChI InChI=1S/C29H30F3N3O/c1-20(2)17-26(28(36)34-25(19-33)18-21-9-5-3-6-10-21)35-27(29(30,31)32)24-15-13-23(14-16-24)22-11-7-4-8-12-22/h3-16,20,25-27,35H,17-18H2,1-2H3,(H,34,36)/t25-,26-,27-/m0/s1
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 0.631n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM31992
PNG
(Dipeptidyl nitrile inhibitor, 25)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N)C(C)(C)C |r|
Show InChI InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502833
PNG
(CHEMBL4473385)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1cncnc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N |r|
Show InChI InChI=1S/C27H28F3N5O/c1-18(2)12-24(26(36)34-23(14-31)13-19-6-4-3-5-7-19)35-25(27(28,29)30)21-10-8-20(9-11-21)22-15-32-17-33-16-22/h3-11,15-18,23-25,35H,12-13H2,1-2H3,(H,34,36)/t23-,24-,25-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451631
PNG
(CHEMBL4212454)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(nn1C)C(C)(C)C |r|
Show InChI InChI=1S/C21H28N6O2/c1-21(2,3)18-13-17(26(5)24-18)19(28)23-16(12-15-10-8-7-9-11-15)20(29)27(6)25(4)14-22/h7-11,13,16H,12H2,1-6H3,(H,23,28)/t16-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502846
PNG
(CHEMBL4451757)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N |r|
Show InChI InChI=1S/C23H26F3N3O/c1-16(2)13-20(29-21(23(24,25)26)18-11-7-4-8-12-18)22(30)28-19(15-27)14-17-9-5-3-6-10-17/h3-12,16,19-21,29H,13-14H2,1-2H3,(H,28,30)/t19-,20-,21-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451625
PNG
(CHEMBL4217414)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N |r|
Show InChI InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethylcoumarin as substrate measured after 30 mins by fluorometric analysis

Citation and Details

Article DOI: 10.1039/d0md00097c
BindingDB Entry DOI: 10.7270/Q2DJ5K9T
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451625
PNG
(CHEMBL4217414)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N |r|
Show InChI InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method

Bioorg Med Chem Lett 27: 5031-5035 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.002
BindingDB Entry DOI: 10.7270/Q2125W7D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451625
PNG
(CHEMBL4217414)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)N(C)N(C)C#N |r|
Show InChI InChI=1S/C18H30N6O2/c1-12(2)9-13(17(26)24(8)22(6)11-19)20-16(25)14-10-15(18(3,4)5)21-23(14)7/h10,12-13H,9H2,1-8H3,(H,20,25)/t13-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451631
PNG
(CHEMBL4212454)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(nn1C)C(C)(C)C |r|
Show InChI InChI=1S/C21H28N6O2/c1-21(2,3)18-13-17(26(5)24-18)19(28)23-16(12-15-10-8-7-9-11-15)20(29)27(6)25(4)14-22/h7-11,13,16H,12H2,1-6H3,(H,23,28)/t16-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method

Bioorg Med Chem Lett 27: 5031-5035 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.002
BindingDB Entry DOI: 10.7270/Q2125W7D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50304793
PNG
((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-ox...)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethylcoumarin as substrate measured after 30 mins by fluorometric analysis

Citation and Details

Article DOI: 10.1039/d0md00097c
BindingDB Entry DOI: 10.7270/Q2DJ5K9T
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50304793
PNG
((S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-ox...)
Show SMILES CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C20H22N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-14H2,1-2H3,(H,22,26)/t18-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method

Bioorg Med Chem Lett 27: 5031-5035 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.002
BindingDB Entry DOI: 10.7270/Q2125W7D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502822
PNG
(CHEMBL4522247)
Show SMILES FC(F)(F)[C@@H](N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H19ClF3N3O/c22-16-8-4-7-15(12-16)18(21(23,24)25)27-17(11-14-5-2-1-3-6-14)19(29)28-20(13-26)9-10-20/h1-8,12,17-18,27H,9-11H2,(H,28,29)/t17-,18-/m0/s1
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 4n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560498
PNG
(CHEMBL4763197)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1cccc(c1)-c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554304
PNG
(CHEMBL4752430)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N)C(C)(C)C |r|
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 4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554305
PNG
(CHEMBL4776795)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N)C(C)(C)C |r|
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 5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50502846
PNG
(CHEMBL4451757)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N |r|
Show InChI InChI=1S/C23H26F3N3O/c1-16(2)13-20(29-21(23(24,25)26)18-11-7-4-8-12-18)22(30)28-19(15-27)14-17-9-5-3-6-10-17/h3-12,16,19-21,29H,13-14H2,1-2H3,(H,28,30)/t19-,20-,21-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate additi...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554312
PNG
(CHEMBL4792408)
Show SMILES CC(C)C[C@H](NC(=O)C1(CC1)c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554310
PNG
(CHEMBL4760625)
Show SMILES CC(C)C[C@H](NC(=O)C1(CCC1)c1ccccc1)C(=O)NC1(CC1)C#N |r|
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TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))		BDBM50283992
PNG
(CHEMBL4174116)
Show SMILES C\C(=N\Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O)C1CC1
Show InChI InChI=1S/C14H14N4O2S/c1-9(10-5-6-10)16-17-14-15-13(8-21-14)11-3-2-4-12(7-11)18(19)20/h2-4,7-8,10H,5-6H2,1H3,(H,15,17)/b16-9-
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 7.30n/an/an/an/an/an/an/an/a



"G. D'Annunzio" University of Chieti-Pescara

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MAO-B using kynuramine as substrate pre-incubated for 15 mins followed by 2 fold compound dilution for 24...

Eur J Med Chem 143: 1543-1552 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.050
BindingDB Entry DOI: 10.7270/Q27H1N3J
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451622
PNG
(CHEMBL4218185)
Show SMILES O=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C19H20N2O4/c22-12-11-20-18(23)17(13-15-7-3-1-4-8-15)21-19(24)25-14-16-9-5-2-6-10-16/h1-10,12,17H,11,13-14H2,(H,20,23)(H,21,24)/t17-/m0/s1
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 7.90n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method

Bioorg Med Chem Lett 27: 5031-5035 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.002
BindingDB Entry DOI: 10.7270/Q2125W7D
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502832
PNG
(CHEMBL4579894)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccccc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C24H26F3N3O/c1-16(2)14-20(22(31)30-23(15-28)12-13-23)29-21(24(25,26)27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,29H,12-14H2,1-2H3,(H,30,31)/t20-,21-/m0/s1
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 7.90n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554300
PNG
(CHEMBL4792949)
Show SMILES Brc1cncc(c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N |r|
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 10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50451630
PNG
(CHEMBL4212989)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)N(C)C#N |r|
Show InChI InChI=1S/C14H26N4O3/c1-10(2)8-11(12(19)18(7)17(6)9-15)16-13(20)21-14(3,4)5/h10-11H,8H2,1-7H3,(H,16,20)/t11-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method

Bioorg Med Chem Lett 27: 5031-5035 (2017)


Article DOI: 10.1016/j.bmcl.2017.10.002
BindingDB Entry DOI: 10.7270/Q2125W7D
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554308
PNG
(CHEMBL4761511)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)NC1(CC1)C#N |r|
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 13n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560496
PNG
(CHEMBL4790787)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1cccc(c1)-c1ccc(F)cc1)C(=O)NC1(CC1)C#N |r|
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 14n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM31992
PNG
(Dipeptidyl nitrile inhibitor, 25)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N)C(C)(C)C |r|
Show InChI InChI=1S/C20H24ClN5O2/c1-20(2,3)17-12-16(26(4)25-17)19(28)24-15(18(27)23-9-8-22)11-13-6-5-7-14(21)10-13/h5-7,10,12,15H,9,11H2,1-4H3,(H,23,27)(H,24,28)/t15-/m0/s1
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 16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM31970
PNG
(Dipeptidyl nitrile inhibitor, 1)
Show SMILES Clc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C18H16ClN3O2/c19-15-8-4-5-13(11-15)12-16(18(24)21-10-9-20)22-17(23)14-6-2-1-3-7-14/h1-8,11,16H,10,12H2,(H,21,24)(H,22,23)/t16-/m0/s1
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 20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50502834
PNG
(CHEMBL4442543)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C17H21N3O2/c1-12(2)10-14(16(22)20-17(11-18)8-9-17)19-15(21)13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1
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 20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554310
PNG
(CHEMBL4760625)
Show SMILES CC(C)C[C@H](NC(=O)C1(CCC1)c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 20n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50502834
PNG
(CHEMBL4442543)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C17H21N3O2/c1-12(2)10-14(16(22)20-17(11-18)8-9-17)19-15(21)13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1
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 20n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate additi...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50560498
PNG
(CHEMBL4763197)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1cccc(c1)-c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 23n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554307
PNG
(CHEMBL4784502)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)NCC#N |r|
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 25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554306
PNG
(CHEMBL4741237)
Show SMILES Cn1nc(cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N)C(F)(F)F |r|
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 25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554308
PNG
(CHEMBL4761511)
Show SMILES CC(C)C[C@H](NC(=O)c1cc(nn1C)C(C)(C)C)C(=O)NC1(CC1)C#N |r|
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 25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50554312
PNG
(CHEMBL4792408)
Show SMILES CC(C)C[C@H](NC(=O)C1(CC1)c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substra...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50560495
PNG
(CHEMBL4797550)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50502833
PNG
(CHEMBL4473385)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1cncnc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C#N |r|
Show InChI InChI=1S/C27H28F3N5O/c1-18(2)12-24(26(36)34-23(14-31)13-19-6-4-3-5-7-19)35-25(27(28,29)30)21-10-8-20(9-11-21)22-15-32-17-33-16-22/h3-11,15-18,23-25,35H,12-13H2,1-2H3,(H,34,36)/t23-,24-,25-/m0/s1
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 25n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate additi...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560487
PNG
(CHEMBL4760449)
Show SMILES Clc1cccc(c1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N |r|
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 26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560502
PNG
(CHEMBL4743577)
Show SMILES O=C(NC1(CC1)C#N)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(c1)-c1ccccc1 |r|
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 27n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560489
PNG
(CHEMBL4799671)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)NC1(CC1)C#N |r|
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 30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560485
PNG
(CHEMBL4779451)
Show SMILES Fc1ccc(cc1)-c1cccc(c1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N |r|
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 30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50554311
PNG
(CHEMBL4750552)
Show SMILES CC(C)C[C@H](NC(=O)C(F)(F)c1ccccc1)C(=O)NC1(CC1)C#N |r|
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 32n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluor...

Citation and Details

Article DOI: 10.1016/j.bmc.2020.115743
BindingDB Entry DOI: 10.7270/Q27H1P7R
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM50560492
PNG
(CHEMBL4761912)
Show SMILES CC(C)C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1ccccc1)C#N |r|
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 33n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502836
PNG
(CHEMBL4439127)
Show SMILES COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(=O)NC2(CC2)C#N)cc1 |r|
Show InChI InChI=1S/C22H22F3N3O2/c1-30-17-9-7-15(8-10-17)13-18(20(29)28-21(14-26)11-12-21)27-19(22(23,24)25)16-5-3-2-4-6-16/h2-10,18-19,27H,11-13H2,1H3,(H,28,29)/t18-,19-/m0/s1
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 34.6n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50560501
PNG
(CHEMBL4788237)
Show SMILES Fc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(CC1)C#N |r|
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 36n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127420
BindingDB Entry DOI: 10.7270/Q2S75M1Z
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502851
PNG
(CHEMBL4467498)
Show SMILES COc1ccc(C[C@H](N[C@@H](c2ccccc2)C(F)(F)F)C(O)=O)cc1 |r|
Show InChI InChI=1S/C18H18F3NO3/c1-25-14-9-7-12(8-10-14)11-15(17(23)24)22-16(18(19,20)21)13-5-3-2-4-6-13/h2-10,15-16,22H,11H2,1H3,(H,23,24)/t15-,16-/m0/s1
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 38.8n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50278990
PNG
(CHEMBL4164524)
Show SMILES Clc1cc(NC(=O)OCCCCCNCc2ccccc2)cc(Cl)n1
Show InChI InChI=1S/C18H21Cl2N3O2/c19-16-11-15(12-17(20)23-16)22-18(24)25-10-6-2-5-9-21-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,21H,2,5-6,9-10,13H2,(H,22,23,24)
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Article
PubMed
 39n/an/an/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis

Eur J Med Chem 141: 197-210 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.022
BindingDB Entry DOI: 10.7270/Q27083ZM
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50502823
PNG
(CHEMBL4519995)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C18H22F3N3O/c1-12(2)10-14(16(25)24-17(11-22)8-9-17)23-15(18(19,20)21)13-6-4-3-5-7-13/h3-7,12,14-15,23H,8-10H2,1-2H3,(H,24,25)/t14-,15-/m0/s1
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 40n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition ...

Bioorg Med Chem 27: (2019)


Article DOI: 10.1016/j.bmc.2019.115083
BindingDB Entry DOI: 10.7270/Q29P34WR
More data for this
Ligand-Target Pair
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