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PubMed code 19908840

Compile data set for download or QSAR
Found 71 hits of Enzyme Inhibition Constant Data   
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)		BDBM50303386
PNG
(5-bromo-N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)thi...)
Show SMILES CCSc1nnc(NC(=O)c2ccc(Br)s2)s1
Show InChI InChI=1S/C9H8BrN3OS3/c1-2-15-9-13-12-8(17-9)11-7(14)5-3-4-6(10)16-5/h3-4H,2H2,1H3,(H,11,12,14)
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n/an/a 1.20E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303377
PNG
(2-(3-cyclohexanecarbonylthioureido)-4,5-dimethylth...)
Show SMILES Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C
Show InChI InChI=1S/C15H21N3O2S2/c1-8-9(2)22-14(11(8)12(16)19)18-15(21)17-13(20)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H2,16,19)(H2,17,18,20,21)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303379
PNG
(CHEMBL567959 | N-(4-(2,5-dichlorothiophen-3-yl)thi...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1nc(cs1)-c1cc(Cl)sc1Cl
Show InChI InChI=1S/C15H10Cl2N2OS2/c1-8-2-4-9(5-3-8)14(20)19-15-18-11(7-21-15)10-6-12(16)22-13(10)17/h2-7H,1H3,(H,18,19,20)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303383
PNG
(3-amino-4'-methyl-5-(2-methylallylthio)biphenyl-2,...)
Show SMILES CC(=C)CSc1cc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
Show InChI InChI=1S/C19H17N3S/c1-12(2)11-23-18-8-17(22)15(9-20)19(16(18)10-21)14-6-4-13(3)5-7-14/h4-8H,1,11,22H2,2-3H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303385
PNG
(CHEMBL566064 | N-(4-(4-(azepan-1-ylsulfonyl)phenyl...)
Show SMILES O=C(Nc1nc(cs1)-c1ccc(cc1)S(=O)(=O)N1CCCCCC1)c1cccs1
Show InChI InChI=1S/C20H21N3O3S3/c24-19(18-6-5-13-27-18)22-20-21-17(14-28-20)15-7-9-16(10-8-15)29(25,26)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12H2,(H,21,22,24)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303378
PNG
(4-bromo-N'-(3-((4-chloro-1H-pyrazol-1-yl)methyl)-4...)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccc(Br)cc2)cc1Cn1cc(Cl)cn1
Show InChI InChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)/b22-9+
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM59701
PNG
(3-(3,4-dichlorophenyl)-1H-pyrazol-5-ol | 5-(3,4-di...)
Show SMILES Clc1ccc(cc1Cl)-c1cc(=O)[nH][nH]1
Show InChI InChI=1S/C9H6Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-9(14)13-12-8/h1-4H,(H2,12,13,14)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303376
PNG
(CHEMBL566931 | N1,N4-bis(5-chloro-2-methylphenyl)s...)
Show SMILES Cc1ccc(Cl)cc1NC(=O)CCC(=O)Nc1cc(Cl)ccc1C
Show InChI InChI=1S/C18H18Cl2N2O2/c1-11-3-5-13(19)9-15(11)21-17(23)7-8-18(24)22-16-10-14(20)6-4-12(16)2/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,22,24)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50070156
PNG
((S)-4-(3-hexylureido)-N-(4-(2-(1-hydroxy-2-(4-hydr...)
Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/m0/s1
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303384
PNG
(3-amino-5-(furan-2-yl)biphenyl-2,4-dicarbonitrile ...)
Show SMILES Nc1c(C#N)c(cc(-c2ccccc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C18H11N3O/c19-10-15-13(12-5-2-1-3-6-12)9-14(16(11-20)18(15)21)17-7-4-8-22-17/h1-9H,21H2
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303389
PNG
(2-oxo-2-(5-phenyl-1,3,4-oxadiazol-2-ylamino)ethyl ...)
Show SMILES O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C23H17N3O5/c27-20(24-23-26-25-21(31-23)16-8-3-1-4-9-16)15-29-22(28)17-10-7-13-19(14-17)30-18-11-5-2-6-12-18/h1-14H,15H2,(H,24,26,27)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303390
PNG
(3-(3-chlorobenzo[b]thiophen-2-yl)-2-(1-methyl-1H-b...)
Show SMILES Cn1c(nc2ccccc12)C(C#N)C(=O)c1sc2ccccc2c1Cl
Show InChI InChI=1S/C19H12ClN3OS/c1-23-14-8-4-3-7-13(14)22-19(23)12(10-21)17(24)18-16(20)11-6-2-5-9-15(11)25-18/h2-9,12H,1H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303375
PNG
(3-chloro-N-(4-(phenyldiazenyl)phenyl)benzamide | C...)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc(cc1)\N=N\c1ccccc1
Show InChI InChI=1S/C19H14ClN3O/c20-15-6-4-5-14(13-15)19(24)21-16-9-11-18(12-10-16)23-22-17-7-2-1-3-8-17/h1-13H,(H,21,24)/b23-22+
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303380
PNG
(CHEMBL567132 | N-((2,3-dihydrobenzo[b][1,4]dioxin-...)
Show SMILES C(Nc1ncnc2sc(cc12)-c1ccccc1)C1COc2ccccc2O1
Show InChI InChI=1S/C21H17N3O2S/c1-2-6-14(7-3-1)19-10-16-20(23-13-24-21(16)27-19)22-11-15-12-25-17-8-4-5-9-18(17)26-15/h1-10,13,15H,11-12H2,(H,22,23,24)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303387
PNG
(CHEMBL567335 | N-(3-hydroxy-4,5-diphenylfuran-2-yl...)
Show SMILES Oc1c(NC(=O)Cn2c3ccccc3oc2=O)oc(c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H18N2O5/c28-20(15-27-18-13-7-8-14-19(18)31-25(27)30)26-24-22(29)21(16-9-3-1-4-10-16)23(32-24)17-11-5-2-6-12-17/h1-14,29H,15H2,(H,26,28)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303382
PNG
(CHEMBL565862 | N-(3-(benzo[d][1,3]dioxol-5-ylmethy...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1NCc1ccc2OCOc2c1
Show InChI InChI=1S/C23H20N4O5S/c1-30-16-7-9-17(10-8-16)33(28,29)27-23-22(25-18-4-2-3-5-19(18)26-23)24-13-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,24,25)(H,26,27)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303388
PNG
(4-(pyrrolidin-1-ylsulfonyl)-N-(4-(thiophen-2-yl)th...)
Show SMILES O=C(Nc1nc(cs1)-c1cccs1)c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H17N3O3S3/c22-17(20-18-19-15(12-26-18)16-4-3-11-25-16)13-5-7-14(8-6-13)27(23,24)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2,(H,19,20,22)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303381
PNG
(CHEMBL567145 | N-benzyl-7-chloro-N-ethyl-3-(phenyl...)
Show SMILES CCN(Cc1ccccc1)c1nc2c(nnn2c2ccc(Cl)cc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H20ClN5O2S/c1-2-29(16-17-9-5-3-6-10-17)22-20-15-18(25)13-14-21(20)30-23(26-22)24(27-28-30)33(31,32)19-11-7-4-8-12-19/h3-15H,2,16H2,1H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM7457
PNG
(2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
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n/an/a 3.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50054471
PNG
((5Z,8Z)-Icosa-5,8,11,14-tetraenoic acid (4-hydroxy...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303393
PNG
(5-acetyl-2-(2-(4-ethylphenyl)-2-oxoethylthio)-4-(f...)
Show SMILES CCc1ccc(cc1)C(=O)CSC1=NC(C)=C(C(C1C#N)c1ccco1)C(C)=O |c:16,t:13|
Show InChI InChI=1S/C23H22N2O3S/c1-4-16-7-9-17(10-8-16)19(27)13-29-23-18(12-24)22(20-6-5-11-28-20)21(15(3)26)14(2)25-23/h5-11,18,22H,4,13H2,1-3H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM31765
PNG
(MLS-0024020.0001 | N-(5-methyl-1,2-oxazol-3-yl)-2-...)
Show SMILES Cc1cc(NC(=O)Cc2cccs2)no1
Show InChI InChI=1S/C10H10N2O2S/c1-7-5-9(12-14-7)11-10(13)6-8-3-2-4-15-8/h2-5H,6H2,1H3,(H,11,12,13)
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n/an/a 3.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303394
PNG
(2-(5-phenyl-1,3,4-oxadiazol-2-ylthio)-1-(4-phenylp...)
Show SMILES O=C(CSc1nnc(o1)-c1ccccc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C20H20N4O2S/c25-18(24-13-11-23(12-14-24)17-9-5-2-6-10-17)15-27-20-22-21-19(26-20)16-7-3-1-4-8-16/h1-10H,11-15H2
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n/an/a 3.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303392
PNG
(CHEMBL577752 | cid_1179204 | phenyl 4-(3-bromophen...)
Show SMILES Brc1cccc(c1)-c1csc(NC(=O)Oc2ccccc2)n1
Show InChI InChI=1S/C16H11BrN2O2S/c17-12-6-4-5-11(9-12)14-10-22-15(18-14)19-16(20)21-13-7-2-1-3-8-13/h1-10H,(H,18,19,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303396
PNG
(2-(benzo[d][1,3]dioxol-5-ylmethylamino)-2-oxoethyl...)
Show SMILES O=C(COC(=O)c1cc(nc2ccccc12)-c1ccco1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C24H18N2O6/c27-23(25-12-15-7-8-21-22(10-15)32-14-31-21)13-30-24(28)17-11-19(20-6-3-9-29-20)26-18-5-2-1-4-16(17)18/h1-11H,12-14H2,(H,25,27)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303395
PNG
(2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-methyl...)
Show SMILES Cc1cc(NC(=O)COC(=O)c2cc(ccc2C)S(=O)(=O)Nc2cccc(C)c2)no1
Show InChI InChI=1S/C21H21N3O6S/c1-13-5-4-6-16(9-13)24-31(27,28)17-8-7-14(2)18(11-17)21(26)29-12-20(25)22-19-10-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303397
PNG
(CHEMBL567735 | methyl 4-(3-(5-bromofuran-2-yl)-1,2...)
Show SMILES COC(=O)c1ccc(cc1)-c1nc(no1)-c1ccc(Br)o1
Show InChI InChI=1S/C14H9BrN2O4/c1-19-14(18)9-4-2-8(3-5-9)13-16-12(17-21-13)10-6-7-11(15)20-10/h2-7H,1H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303407
PNG
(4-(4-fluorophenyl)-2-(2-(3-(furan-2-ylmethyl)ureid...)
Show SMILES Fc1ccc(cc1)-c1c[s+]n(SCC(=O)NC(=O)NCc2ccco2)c1
Show InChI InChI=1S/C17H14FN3O3S2/c18-14-5-3-12(4-6-14)13-9-21(25-10-13)26-11-16(22)20-17(23)19-8-15-2-1-7-24-15/h1-7,9-10H,8,11H2,(H-,19,20,22,23)/p+1
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303383
PNG
(3-amino-4'-methyl-5-(2-methylallylthio)biphenyl-2,...)
Show SMILES CC(=C)CSc1cc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
Show InChI InChI=1S/C19H17N3S/c1-12(2)11-23-18-8-17(22)15(9-20)19(16(18)10-21)14-6-4-13(3)5-7-14/h4-8H,1,11,22H2,2-3H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303408
PNG
(2-(4-chlorobenzylthio)-1-(furan-2-yl)ethanone | CH...)
Show SMILES Clc1ccc(CSCC(=O)c2ccco2)cc1
Show InChI InChI=1S/C13H11ClO2S/c14-11-5-3-10(4-6-11)8-17-9-12(15)13-2-1-7-16-13/h1-7H,8-9H2
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303407
PNG
(4-(4-fluorophenyl)-2-(2-(3-(furan-2-ylmethyl)ureid...)
Show SMILES Fc1ccc(cc1)-c1c[s+]n(SCC(=O)NC(=O)NCc2ccco2)c1
Show InChI InChI=1S/C17H14FN3O3S2/c18-14-5-3-12(4-6-14)13-9-21(25-10-13)26-11-16(22)20-17(23)19-8-15-2-1-7-24-15/h1-7,9-10H,8,11H2,(H-,19,20,22,23)/p+1
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50070156
PNG
((S)-4-(3-hexylureido)-N-(4-(2-(1-hydroxy-2-(4-hydr...)
Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
Show InChI InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)/t27-/m0/s1
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303397
PNG
(CHEMBL567735 | methyl 4-(3-(5-bromofuran-2-yl)-1,2...)
Show SMILES COC(=O)c1ccc(cc1)-c1nc(no1)-c1ccc(Br)o1
Show InChI InChI=1S/C14H9BrN2O4/c1-19-14(18)9-4-2-8(3-5-9)13-16-12(17-21-13)10-6-7-11(15)20-10/h2-7H,1H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303396
PNG
(2-(benzo[d][1,3]dioxol-5-ylmethylamino)-2-oxoethyl...)
Show SMILES O=C(COC(=O)c1cc(nc2ccccc12)-c1ccco1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C24H18N2O6/c27-23(25-12-15-7-8-21-22(10-15)32-14-31-21)13-30-24(28)17-11-19(20-6-3-9-29-20)26-18-5-2-1-4-16(17)18/h1-11H,12-14H2,(H,25,27)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303398
PNG
(5-isobutyl-N-(5-methylisoxazol-3-yl)isoxazole-3-ca...)
Show SMILES CC(C)Cc1cc(no1)C(=O)Nc1cc(C)on1
Show InChI InChI=1S/C12H15N3O3/c1-7(2)4-9-6-10(14-18-9)12(16)13-11-5-8(3)17-15-11/h5-7H,4H2,1-3H3,(H,13,15,16)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303395
PNG
(2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-methyl...)
Show SMILES Cc1cc(NC(=O)COC(=O)c2cc(ccc2C)S(=O)(=O)Nc2cccc(C)c2)no1
Show InChI InChI=1S/C21H21N3O6S/c1-13-5-4-6-16(9-13)24-31(27,28)17-8-7-14(2)18(11-17)21(26)29-12-20(25)22-19-10-15(3)30-23-19/h4-11,24H,12H2,1-3H3,(H,22,23,25)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303389
PNG
(2-oxo-2-(5-phenyl-1,3,4-oxadiazol-2-ylamino)ethyl ...)
Show SMILES O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C23H17N3O5/c27-20(24-23-26-25-21(31-23)16-8-3-1-4-9-16)15-29-22(28)17-10-7-13-19(14-17)30-18-11-5-2-6-12-18/h1-14H,15H2,(H,24,26,27)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303394
PNG
(2-(5-phenyl-1,3,4-oxadiazol-2-ylthio)-1-(4-phenylp...)
Show SMILES O=C(CSc1nnc(o1)-c1ccccc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C20H20N4O2S/c25-18(24-13-11-23(12-14-24)17-9-5-2-6-10-17)15-27-20-22-21-19(26-20)16-7-3-1-4-8-16/h1-10H,11-15H2
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303384
PNG
(3-amino-5-(furan-2-yl)biphenyl-2,4-dicarbonitrile ...)
Show SMILES Nc1c(C#N)c(cc(-c2ccccc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C18H11N3O/c19-10-15-13(12-5-2-1-3-6-12)9-14(16(11-20)18(15)21)17-7-4-8-22-17/h1-9H,21H2
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303401
PNG
(CHEMBL586058 | N-allyl-2-(3,4-dichlorophenylamino)...)
Show SMILES [O-][N+](=O)c1cc(C(=O)NCC=C)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1
Show InChI InChI=1S/C18H13Cl2N5O4/c1-2-5-21-16(26)11-7-10(25(28)29)8-12-15(11)23-18(24-17(12)27)22-9-3-4-13(19)14(20)6-9/h2-4,6-8H,1,5H2,(H,21,26)(H2,22,23,24,27)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303400
PNG
(CHEMBL577546 | S-2-(3-chlorophenylamino)-2-oxoethy...)
Show SMILES NC(=O)SCC(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C9H9ClN2O2S/c10-6-2-1-3-7(4-6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM31765
PNG
(MLS-0024020.0001 | N-(5-methyl-1,2-oxazol-3-yl)-2-...)
Show SMILES Cc1cc(NC(=O)Cc2cccs2)no1
Show InChI InChI=1S/C10H10N2O2S/c1-7-5-9(12-14-7)11-10(13)6-8-3-2-4-15-8/h2-5H,6H2,1H3,(H,11,12,13)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303390
PNG
(3-(3-chlorobenzo[b]thiophen-2-yl)-2-(1-methyl-1H-b...)
Show SMILES Cn1c(nc2ccccc12)C(C#N)C(=O)c1sc2ccccc2c1Cl
Show InChI InChI=1S/C19H12ClN3OS/c1-23-14-8-4-3-7-13(14)22-19(23)12(10-21)17(24)18-16(20)11-6-2-5-9-15(11)25-18/h2-9,12H,1H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM35377
PNG
(MLS000081820 | N-[4-(4-methylphenyl)-1,3-thiazol-2...)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)c2ccno2)n1
Show InChI InChI=1S/C14H11N3O2S/c1-9-2-4-10(5-3-9)11-8-20-14(16-11)17-13(18)12-6-7-15-19-12/h2-8H,1H3,(H,16,17,18)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303388
PNG
(4-(pyrrolidin-1-ylsulfonyl)-N-(4-(thiophen-2-yl)th...)
Show SMILES O=C(Nc1nc(cs1)-c1cccs1)c1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H17N3O3S3/c22-17(20-18-19-15(12-26-18)16-4-3-11-25-16)13-5-7-14(8-6-13)27(23,24)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2,(H,19,20,22)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a>6.00E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303403
PNG
(2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...)
Show SMILES Cc1cc(=O)oc2cc(OCC#N)ccc12
Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303405
PNG
(2-(3-benzoyl-1H-indol-1-yl)-1-(pyrrolidin-1-yl)eth...)
Show SMILES O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc12)N1CCCC1
Show InChI InChI=1S/C21H20N2O2/c24-20(22-12-6-7-13-22)15-23-14-18(17-10-4-5-11-19(17)23)21(25)16-8-2-1-3-9-16/h1-5,8-11,14H,6-7,12-13,15H2
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM7457
PNG
(2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50054471
PNG
((5Z,8Z)-Icosa-5,8,11,14-tetraenoic acid (4-hydroxy...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50114974
PNG
(2-Nitro-N-(4-{[(1,2,3,4-tetrahydro-naphthalen-2-yl...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1 |wU:14.14,wD:17.18,(-3.71,-.58,;-5.05,-1.36,;-6.38,-.59,;-5.04,-2.91,;-6.38,-3.68,;-6.38,-5.24,;-5.04,-6.01,;-3.71,-5.24,;-3.71,-3.68,;-2.38,-2.9,;-2.38,-1.36,;-1.96,-4.4,;-1.03,-3.67,;.3,-2.9,;1.64,-3.66,;2.97,-2.88,;4.31,-3.65,;4.31,-5.19,;5.64,-5.96,;6.98,-5.19,;8.32,-5.96,;9.66,-5.19,;9.64,-3.66,;10.99,-2.88,;12.33,-3.67,;13.65,-2.91,;14.97,-3.67,;14.97,-5.21,;13.64,-5.99,;12.31,-5.2,;10.99,-5.97,;2.98,-5.96,;1.64,-5.2,)|
Show InChI InChI=1S/C25H33N3O4S/c29-28(30)24-7-3-4-8-25(24)33(31,32)27-18-20-11-9-19(10-12-20)16-26-17-21-13-14-22-5-1-2-6-23(22)15-21/h1-8,19-21,26-27H,9-18H2/t19-,20-,21?
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303404
PNG
(2,4-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide |...)
Show SMILES COc1ccc(C(=O)Nc2nncs2)c(OC)c1
Show InChI InChI=1S/C11H11N3O3S/c1-16-7-3-4-8(9(5-7)17-2)10(15)13-11-14-12-6-18-11/h3-6H,1-2H3,(H,13,14,15)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303385
PNG
(CHEMBL566064 | N-(4-(4-(azepan-1-ylsulfonyl)phenyl...)
Show SMILES O=C(Nc1nc(cs1)-c1ccc(cc1)S(=O)(=O)N1CCCCCC1)c1cccs1
Show InChI InChI=1S/C20H21N3O3S3/c24-19(18-6-5-13-27-18)22-20-21-17(14-28-20)15-7-9-16(10-8-15)29(25,26)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12H2,(H,21,22,24)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM59701
PNG
(3-(3,4-dichlorophenyl)-1H-pyrazol-5-ol | 5-(3,4-di...)
Show SMILES Clc1ccc(cc1Cl)-c1cc(=O)[nH][nH]1
Show InChI InChI=1S/C9H6Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-9(14)13-12-8/h1-4H,(H2,12,13,14)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303393
PNG
(5-acetyl-2-(2-(4-ethylphenyl)-2-oxoethylthio)-4-(f...)
Show SMILES CCc1ccc(cc1)C(=O)CSC1=NC(C)=C(C(C1C#N)c1ccco1)C(C)=O |c:16,t:13|
Show InChI InChI=1S/C23H22N2O3S/c1-4-16-7-9-17(10-8-16)19(27)13-29-23-18(12-24)22(20-6-5-11-28-20)21(15(3)26)14(2)25-23/h5-11,18,22H,4,13H2,1-3H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303402
PNG
((2,3-dimethoxyphenyl)(1-ethyl-1H-imidazol-2-yl)met...)
Show SMILES CCn1ccnc1C(O)c1cccc(OC)c1OC
Show InChI InChI=1S/C14H18N2O3/c1-4-16-9-8-15-14(16)12(17)10-6-5-7-11(18-2)13(10)19-3/h5-9,12,17H,4H2,1-3H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303386
PNG
(5-bromo-N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)thi...)
Show SMILES CCSc1nnc(NC(=O)c2ccc(Br)s2)s1
Show InChI InChI=1S/C9H8BrN3OS3/c1-2-15-9-13-12-8(17-9)11-7(14)5-3-4-6(10)16-5/h3-4H,2H2,1H3,(H,11,12,14)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303399
PNG
(CHEMBL566933 | S-2-(3-chloro-4-methylphenylamino)-...)
Show SMILES Cc1ccc(NC(=O)CSC(N)=O)cc1Cl
Show InChI InChI=1S/C10H11ClN2O2S/c1-6-2-3-7(4-8(6)11)13-9(14)5-16-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303387
PNG
(CHEMBL567335 | N-(3-hydroxy-4,5-diphenylfuran-2-yl...)
Show SMILES Oc1c(NC(=O)Cn2c3ccccc3oc2=O)oc(c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H18N2O5/c28-20(15-27-18-13-7-8-14-19(18)31-25(27)30)26-24-22(29)21(16-9-3-1-4-10-16)23(32-24)17-11-5-2-6-12-17/h1-14,29H,15H2,(H,26,28)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by quantitative high throughput screening

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303400
PNG
(CHEMBL577546 | S-2-(3-chlorophenylamino)-2-oxoethy...)
Show SMILES NC(=O)SCC(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C9H9ClN2O2S/c10-6-2-1-3-7(4-6)12-8(13)5-15-9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
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n/an/a>1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303404
PNG
(2,4-dimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide |...)
Show SMILES COc1ccc(C(=O)Nc2nncs2)c(OC)c1
Show InChI InChI=1S/C11H11N3O3S/c1-16-7-3-4-8(9(5-7)17-2)10(15)13-11-14-12-6-18-11/h3-6H,1-2H3,(H,13,14,15)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303403
PNG
(2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...)
Show SMILES Cc1cc(=O)oc2cc(OCC#N)ccc12
Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3
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n/an/a>1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303405
PNG
(2-(3-benzoyl-1H-indol-1-yl)-1-(pyrrolidin-1-yl)eth...)
Show SMILES O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc12)N1CCCC1
Show InChI InChI=1S/C21H20N2O2/c24-20(22-12-6-7-13-22)15-23-14-18(17-10-4-5-11-19(17)23)21(25)16-8-2-1-3-9-16/h1-5,8-11,14H,6-7,12-13,15H2
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n/an/a 1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303406
PNG
(2-(2-(4-methyl-4H-1,2,4-triazol-3-ylthio)acetamido...)
Show SMILES Cn1cnnc1SCC(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C13H15N5O2S2/c1-18-6-15-17-13(18)21-5-9(19)16-12-10(11(14)20)7-3-2-4-8(7)22-12/h6H,2-5H2,1H3,(H2,14,20)(H,16,19)
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n/an/a 1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303402
PNG
((2,3-dimethoxyphenyl)(1-ethyl-1H-imidazol-2-yl)met...)
Show SMILES CCn1ccnc1C(O)c1cccc(OC)c1OC
Show InChI InChI=1S/C14H18N2O3/c1-4-16-9-8-15-14(16)12(17)10-6-5-7-11(18-2)13(10)19-3/h5-9,12,17H,4H2,1-3H3
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303398
PNG
(5-isobutyl-N-(5-methylisoxazol-3-yl)isoxazole-3-ca...)
Show SMILES CC(C)Cc1cc(no1)C(=O)Nc1cc(C)on1
Show InChI InChI=1S/C12H15N3O3/c1-7(2)4-9-6-10(14-18-9)12(16)13-11-5-8(3)17-15-11/h5-7H,4H2,1-3H3,(H,13,15,16)
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n/an/a 1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303399
PNG
(CHEMBL566933 | S-2-(3-chloro-4-methylphenylamino)-...)
Show SMILES Cc1ccc(NC(=O)CSC(N)=O)cc1Cl
Show InChI InChI=1S/C10H11ClN2O2S/c1-6-2-3-7(4-8(6)11)13-9(14)5-16-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)
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National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM35377
PNG
(MLS000081820 | N-[4-(4-methylphenyl)-1,3-thiazol-2...)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)c2ccno2)n1
Show InChI InChI=1S/C14H11N3O2S/c1-9-2-4-10(5-3-9)11-8-20-14(16-11)17-13(18)12-6-7-15-19-12/h2-8H,1H3,(H,16,17,18)
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n/an/a>1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50303408
PNG
(2-(4-chlorobenzylthio)-1-(furan-2-yl)ethanone | CH...)
Show SMILES Clc1ccc(CSCC(=O)c2ccco2)cc1
Show InChI InChI=1S/C13H11ClO2S/c14-11-5-3-10(4-6-11)8-17-9-12(15)13-2-1-7-16-13/h1-7H,8-9H2
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n/an/a 1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50114974
PNG
(2-Nitro-N-(4-{[(1,2,3,4-tetrahydro-naphthalen-2-yl...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1 |wU:14.14,wD:17.18,(-3.71,-.58,;-5.05,-1.36,;-6.38,-.59,;-5.04,-2.91,;-6.38,-3.68,;-6.38,-5.24,;-5.04,-6.01,;-3.71,-5.24,;-3.71,-3.68,;-2.38,-2.9,;-2.38,-1.36,;-1.96,-4.4,;-1.03,-3.67,;.3,-2.9,;1.64,-3.66,;2.97,-2.88,;4.31,-3.65,;4.31,-5.19,;5.64,-5.96,;6.98,-5.19,;8.32,-5.96,;9.66,-5.19,;9.64,-3.66,;10.99,-2.88,;12.33,-3.67,;13.65,-2.91,;14.97,-3.67,;14.97,-5.21,;13.64,-5.99,;12.31,-5.2,;10.99,-5.97,;2.98,-5.96,;1.64,-5.2,)|
Show InChI InChI=1S/C25H33N3O4S/c29-28(30)24-7-3-4-8-25(24)33(31,32)27-18-20-11-9-19(10-12-20)16-26-17-21-13-14-22-5-1-2-6-23(22)15-21/h1-8,19-21,26-27H,9-18H2/t19-,20-,21?
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n/an/a>1.20E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Tryapanosom cruzi cruzain by Flexstation microplate spectrofluorometry

J Med Chem 53: 37-51 (2010)


Article DOI: 10.1021/jm901070c
BindingDB Entry DOI: 10.7270/Q2ZP466W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%