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Compile Data Set for Download or QSAR

Found 204 hits with Last Name = 'siqueira-neto' and Initial = 'jl'   
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
Cruzipain


(Trypanosoma cruzi)		BDBM50229129
PNG
(4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34|
Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50286450
PNG
(CHEMBL128135 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H26N2O4/c29-18-23(16-20-10-4-1-5-11-20)27-25(30)24(17-21-12-6-2-7-13-21)28-26(31)32-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,27,30)(H,28,31)/t23-,24-/m0/s1
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 0.440n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581372
PNG
(CHEMBL5079418)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=O |r|
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 0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514675
PNG
(CHEMBL4472987)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\S(=O)(=O)c1ccccc1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H32N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-22,29,31H,23-25H2,(H,34,36)(H,35,37)/b22-21+/t29-,31+/m1/s1
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 3.60n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581371
PNG
(CHEMBL5081709)
Show SMILES COC(=O)c1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 18n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581366
PNG
(CHEMBL5079571)
Show SMILES COc1ccccc1C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1)C=O |r|
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 22n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Nonstructural protein 3


(Zika virus)		BDBM50513992
PNG
(CHEMBL3919119)
Show SMILES NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B(O)O)cc1 |r|
Show InChI InChI=1S/C22H31BN6O4/c24-14-16-10-8-15(9-11-16)13-18(28-20(30)17-5-2-1-3-6-17)21(31)29-19(23(32)33)7-4-12-27-22(25)26/h1-3,5-6,8-11,18-19,32-33H,4,7,12-14,24H2,(H,28,30)(H,29,31)(H4,25,26,27)/t18-,19-/m0/s1
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 40n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged Zika virus NS2B (49 to 95 residues) - NS3 (1 to 170 residues) protease domain expressed in Escherichia coli BL21...

J Med Chem 63: 470-489 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00775
BindingDB Entry DOI: 10.7270/Q2RX9GFS
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581373
PNG
(CHEMBL5084365)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1O |r|
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 47n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581370
PNG
(CHEMBL5080091)
Show SMILES OC1Oc2ccc(F)cc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 48n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581363
PNG
(CHEMBL5076256)
Show SMILES OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 49n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50581379
PNG
(CHEMBL5079773)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C=O |r|
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 53n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human Cathepsin L

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581369
PNG
(CHEMBL5082439)
Show SMILES OC1Oc2ccc(Cl)cc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 74n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514676
PNG
(CHEMBL4519086)
Show SMILES C[n+]1ccccc1\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
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 88n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581368
PNG
(CHEMBL5089591)
Show SMILES Cc1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 103n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514684
PNG
(CHEMBL4434867)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
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 123n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514673
PNG
(CHEMBL4544942)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1
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 280n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514683
PNG
(CHEMBL4453372)
Show SMILES [I-].C[n+]1ccccc1\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3.HI/c1-36-22-12-11-19-30(36)21-20-29(23-26-13-5-2-6-14-26)34-32(37)31(24-27-15-7-3-8-16-27)35-33(38)39-25-28-17-9-4-10-18-28;/h2-22,29,31H,23-25H2,1H3,(H-,34,35,37,38);1H/b21-20+;/t29-,31+;/m1./s1
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 280n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514672
PNG
(CHEMBL4556756)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1
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 280n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50514676
PNG
(CHEMBL4519086)
Show SMILES C[n+]1ccccc1\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
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 320n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581367
PNG
(CHEMBL5079029)
Show SMILES COc1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
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 350n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50514672
PNG
(CHEMBL4556756)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1
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 370n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514688
PNG
(CHEMBL4590860)
Show SMILES [O-][N+](=O)c1ccc(\C=C\[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H31N3O5/c37-32(31(23-27-12-6-2-7-13-27)35-33(38)41-24-28-14-8-3-9-15-28)34-29(22-26-10-4-1-5-11-26)19-16-25-17-20-30(21-18-25)36(39)40/h1-21,29,31H,22-24H2,(H,34,37)(H,35,38)/b19-16+/t29-,31+/m1/s1
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 370n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514689
PNG
(CHEMBL4476119)
Show SMILES FC(F)(F)c1ccnc(\C=C\[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 |r|
Show InChI InChI=1S/C34H32F3N3O3/c35-34(36,37)28-20-21-38-30(23-28)19-18-29(17-16-25-10-4-1-5-11-25)39-32(41)31(22-26-12-6-2-7-13-26)40-33(42)43-24-27-14-8-3-9-15-27/h1-15,18-21,23,29,31H,16-17,22,24H2,(H,39,41)(H,40,42)/b19-18+/t29-,31-/m0/s1
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 570n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50514683
PNG
(CHEMBL4453372)
Show SMILES [I-].C[n+]1ccccc1\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3.HI/c1-36-22-12-11-19-30(36)21-20-29(23-26-13-5-2-6-14-26)34-32(37)31(24-27-15-7-3-8-16-27)35-33(38)39-25-28-17-9-4-10-18-28;/h2-22,29,31H,23-25H2,1H3,(H-,34,35,37,38);1H/b21-20+;/t29-,31+;/m1./s1
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 700n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514687
PNG
(CHEMBL4589368)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncco1)OCc1ccccc1 |r|
Show InChI InChI=1S/C30H29N3O4/c34-29(32-26(16-17-28-31-18-19-36-28)20-23-10-4-1-5-11-23)27(21-24-12-6-2-7-13-24)33-30(35)37-22-25-14-8-3-9-15-25/h1-19,26-27H,20-22H2,(H,32,34)(H,33,35)/b17-16+/t26-,27+/m1/s1
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 710n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514676
PNG
(CHEMBL4519086)
Show SMILES C[n+]1ccccc1\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
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 760n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Nonstructural protein 3


(Zika virus)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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 800n/an/an/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of Zika virus Asian/8375 NS2B (48 to 100 residues)-NS3 (14 to 185 residues) expressed in Escherichia coli BL21 (DE3) Star cells preincubat...

J Med Chem 63: 470-489 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00775
BindingDB Entry DOI: 10.7270/Q2RX9GFS
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514680
PNG
(CHEMBL4468998)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccc1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H32N2O3/c36-32(34-30(23-27-15-7-2-8-16-27)22-21-26-13-5-1-6-14-26)31(24-28-17-9-3-10-18-28)35-33(37)38-25-29-19-11-4-12-20-29/h1-22,30-31H,23-25H2,(H,34,36)(H,35,37)/b22-21+/t30-,31+/m1/s1
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 870n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514686
PNG
(CHEMBL4519935)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)\C=C\c1ccccn1 |r|
Show InChI InChI=1S/C29H34N4O3/c30-19-9-7-16-26(18-17-25-15-8-10-20-31-25)32-28(34)27(21-23-11-3-1-4-12-23)33-29(35)36-22-24-13-5-2-6-14-24/h1-6,8,10-15,17-18,20,26-27H,7,9,16,19,21-22,30H2,(H,32,34)(H,33,35)/b18-17+/t26-,27-/m0/s1
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 870n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50514683
PNG
(CHEMBL4453372)
Show SMILES [I-].C[n+]1ccccc1\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3.HI/c1-36-22-12-11-19-30(36)21-20-29(23-26-13-5-2-6-14-26)34-32(37)31(24-27-15-7-3-8-16-27)35-33(38)39-25-28-17-9-4-10-18-28;/h2-22,29,31H,23-25H2,1H3,(H-,34,35,37,38);1H/b21-20+;/t29-,31+;/m1./s1
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 870n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50514676
PNG
(CHEMBL4519086)
Show SMILES C[n+]1ccccc1\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
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 880n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514677
PNG
(CHEMBL4457989)
Show SMILES [I-].C[n+]1ccsc1\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C31H31N3O3S.HI/c1-34-19-20-38-29(34)18-17-27(21-24-11-5-2-6-12-24)32-30(35)28(22-25-13-7-3-8-14-25)33-31(36)37-23-26-15-9-4-10-16-26;/h2-20,27-28H,21-23H2,1H3,(H-,32,33,35,36);1H/b18-17+;/t27-,28+;/m1./s1
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 940n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50581374
PNG
(CHEMBL5091908)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1OC(C)=O |r|
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 1.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00628
BindingDB Entry DOI: 10.7270/Q2445RC5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514684
PNG
(CHEMBL4434867)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
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 1.06E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50514672
PNG
(CHEMBL4556756)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ncccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1
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 1.10E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514691
PNG
(CHEMBL4446486)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccncn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C31H30N4O3/c36-30(34-28(20-24-10-4-1-5-11-24)17-16-27-18-19-32-23-33-27)29(21-25-12-6-2-7-13-25)35-31(37)38-22-26-14-8-3-9-15-26/h1-19,23,28-29H,20-22H2,(H,34,36)(H,35,37)/b17-16+/t28-,29+/m1/s1
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 1.14E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50518231
PNG
(CHEMBL597248 | GNF-Pf-4180 | MMV006169)
Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
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 1.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01151
BindingDB Entry DOI: 10.7270/Q26Q221R
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50514684
PNG
(CHEMBL4434867)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
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 1.41E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514694
PNG
(CHEMBL4526486)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1 |r|
Show InChI InChI=1S/C30H35N3O3/c1-23(2)21-28(33-30(35)36-22-25-13-7-4-8-14-25)29(34)32-27(17-16-24-11-5-3-6-12-24)19-18-26-15-9-10-20-31-26/h3-15,18-20,23,27-28H,16-17,21-22H2,1-2H3,(H,32,34)(H,33,35)/b19-18+/t27-,28-/m0/s1
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 1.42E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50518231
PNG
(CHEMBL597248 | GNF-Pf-4180 | MMV006169)
Show SMILES C(Nc1nc(Nc2ccccc2)nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C21H18N4/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17/h1-14H,15H2,(H2,22,23,24,25)
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 1.70E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain assessed as inhibition constant using varying levels of Z-FR-AMC as substrate by Michaelis-Menten...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01151
BindingDB Entry DOI: 10.7270/Q26Q221R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514692
PNG
(CHEMBL4549964)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1nccs1)OCc1ccccc1 |r|
Show InChI InChI=1S/C30H29N3O3S/c34-29(32-26(16-17-28-31-18-19-37-28)20-23-10-4-1-5-11-23)27(21-24-12-6-2-7-13-24)33-30(35)36-22-25-14-8-3-9-15-25/h1-19,26-27H,20-22H2,(H,32,34)(H,33,35)/b17-16+/t26-,27+/m1/s1
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 1.71E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50514673
PNG
(CHEMBL4544942)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C32H31N3O3/c36-31(34-29(22-25-12-4-1-5-13-25)20-19-28-18-10-11-21-33-28)30(23-26-14-6-2-7-15-26)35-32(37)38-24-27-16-8-3-9-17-27/h1-21,29-30H,22-24H2,(H,34,36)(H,35,37)/b20-19+/t29-,30+/m1/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin S expressed in Escherichia coli assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514680
PNG
(CHEMBL4468998)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)\C=C\c1ccccc1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H32N2O3/c36-32(34-30(23-27-15-7-2-8-16-27)22-21-26-13-5-1-6-14-26)31(24-28-17-9-3-10-18-28)35-33(37)38-25-29-19-11-4-12-20-29/h1-22,30-31H,23-25H2,(H,34,36)(H,35,37)/b22-21+/t30-,31+/m1/s1
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 1.80E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50514684
PNG
(CHEMBL4434867)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H33N3O3/c37-32(35-30(20-19-26-12-4-1-5-13-26)22-21-29-18-10-11-23-34-29)31(24-27-14-6-2-7-15-27)36-33(38)39-25-28-16-8-3-9-17-28/h1-18,21-23,30-31H,19-20,24-25H2,(H,35,37)(H,36,38)/b22-21+/t30-,31-/m0/s1
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 1.90E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin L assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514676
PNG
(CHEMBL4519086)
Show SMILES C[n+]1ccccc1\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C34H35N3O3/c1-37-24-12-11-19-31(37)23-22-30(21-20-27-13-5-2-6-14-27)35-33(38)32(25-28-15-7-3-8-16-28)36-34(39)40-26-29-17-9-4-10-18-29/h2-19,22-24,30,32H,20-21,25-26H2,1H3,(H-,35,36,38,39)/p+1/b23-22+/t30-,32-/m0/s1
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 2.00E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514682
PNG
(CHEMBL4451437)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ncccn1 |r|
Show InChI InChI=1S/C30H36N6O2/c1-35-19-21-36(22-20-35)30(38)34-27(23-25-11-6-3-7-12-25)29(37)33-26(14-13-24-9-4-2-5-10-24)15-16-28-31-17-8-18-32-28/h2-12,15-18,26-27H,13-14,19-23H2,1H3,(H,33,37)(H,34,38)/b16-15+/t26-,27-/m0/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514679
PNG
(CHEMBL4468236)
Show SMILES NC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C29H31N3O4/c30-27(33)19-18-25(17-16-22-10-4-1-5-11-22)31-28(34)26(20-23-12-6-2-7-13-23)32-29(35)36-21-24-14-8-3-9-15-24/h1-15,18-19,25-26H,16-17,20-21H2,(H2,30,33)(H,31,34)(H,32,35)/b19-18+/t25-,26-/m0/s1
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 3.00E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50575008
PNG
(CHEMBL4851626)
Show SMILES O=C(N1CCOCC1)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
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 3.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Trypanosoma cruzi cruzain assessed as inhibition constant using varying levels of Z-FR-AMC as substrate by Michaelis-Menten...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01151
BindingDB Entry DOI: 10.7270/Q26Q221R
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514695
PNG
(CHEMBL4462444)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\c1ccccn1 |r|
Show InChI InChI=1S/C31H37N5O2/c1-35-20-22-36(23-21-35)31(38)34-29(24-26-12-6-3-7-13-26)30(37)33-28(16-15-25-10-4-2-5-11-25)18-17-27-14-8-9-19-32-27/h2-14,17-19,28-29H,15-16,20-24H2,1H3,(H,33,37)(H,34,38)/b18-17+/t28-,29-/m0/s1
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 3.40E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50514693
PNG
(CHEMBL4553115)
Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)\C=C\C(N)=O |r|
Show InChI InChI=1S/C27H35N5O3/c1-31-16-18-32(19-17-31)27(35)30-24(20-22-10-6-3-7-11-22)26(34)29-23(14-15-25(28)33)13-12-21-8-4-2-5-9-21/h2-11,14-15,23-24H,12-13,16-20H2,1H3,(H2,28,33)(H,29,34)(H,30,35)/b15-14+/t23-,24-/m0/s1
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 3.40E+3n/an/an/an/an/an/an/an/a



Texas A&M University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to ...

J Med Chem 63: 3298-3316 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02078
BindingDB Entry DOI: 10.7270/Q2PV6PQD
More data for this
Ligand-Target Pair
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