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Compile Data Set for Download or QSAR

Found 205 hits with Last Name = 'mallari' and Initial = 'jp'   
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
Cathepsin L1


(Homo sapiens (Human))
BDBM50377601
PNG
(CHEMBL259379)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(Cl)cc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C12H9Cl2N3S2/c13-8-4-7(5-9(14)6-8)11(16-17-12(15)18)10-2-1-3-19-10/h1-6H,(H3,15,17,18)
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n/an/a 3.60n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377600
PNG
(CHEMBL261657)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C17H13F6N3S/c1-9-2-4-10(5-3-9)14(25-26-15(24)27)11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h2-8H,1H3,(H3,24,26,27)
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n/an/a 7.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377597
PNG
(CHEMBL407264)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cccc(c1)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C16H14F3N3S/c1-10-5-7-11(8-6-10)14(21-22-15(20)23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3,(H3,20,22,23)
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n/an/a 9.40n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377598
PNG
(CHEMBL260921)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C14H9F6N3S2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)11(22-23-12(21)24)10-2-1-3-25-10/h1-6H,(H3,21,23,24)
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n/an/a 10.1n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377596
PNG
(CHEMBL261438)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cc(Cl)cc(Cl)c1 |w:8.9|
Show InChI InChI=1S/C15H13Cl2N3S/c1-9-2-4-10(5-3-9)14(19-20-15(18)21)11-6-12(16)8-13(17)7-11/h2-8H,1H3,(H3,18,20,21)
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n/an/a 11n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377594
PNG
(CHEMBL410086)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C18H15F6N3S/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)15(26-27-16(25)28)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H3,25,27,28)
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n/an/a 17n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157204
PNG
((1E)-1-(3,4-dichlorophenyl)pentan-1-one thiosemica...)
Show SMILES CCCCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:5.5|
Show InChI InChI=1S/C12H15Cl2N3S/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H3,15,17,18)
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n/an/a 19n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377590
PNG
(CHEMBL258588)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cccc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H16ClN3S/c17-14-8-4-7-13(11-14)15(19-20-16(18)21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,18,20,21)
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n/an/a 21n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157206
PNG
((1Z)-1-(3,4-dichlorophenyl)-2-phenoxyethan-1-one t...)
Show SMILES NC(=S)NN=C(COc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C15H13Cl2N3OS/c16-12-7-6-10(8-13(12)17)14(19-20-15(18)22)9-21-11-4-2-1-3-5-11/h1-8H,9H2,(H3,18,20,22)
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n/an/a 30n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50114608
PNG
((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...)
Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3|
Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)
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n/an/a 30n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268555
PNG
(6-(3-(furan-3-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccoc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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n/an/a 30n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157210
PNG
((E)-(3,4-dichlorophenyl)(2-phenylcyclopropyl)metha...)
Show SMILES NC(=S)NN=C(C1CC1c1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C17H15Cl2N3S/c18-14-7-6-11(8-15(14)19)16(21-22-17(20)23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H3,20,22,23)
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n/an/a 30n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157207
PNG
((1E,2E)-1-(3,4-dichlorophenyl)-3-phenylprop-2-en-1...)
Show SMILES NC(=S)NN=C(C=Cc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3,7.7|
Show InChI InChI=1S/C16H13Cl2N3S/c17-13-8-7-12(10-14(13)18)15(20-21-16(19)22)9-6-11-4-2-1-3-5-11/h1-10H,(H3,19,21,22)
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n/an/a 30n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157207
PNG
((1E,2E)-1-(3,4-dichlorophenyl)-3-phenylprop-2-en-1...)
Show SMILES NC(=S)NN=C(C=Cc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3,7.7|
Show InChI InChI=1S/C16H13Cl2N3S/c17-13-8-7-12(10-14(13)18)15(20-21-16(19)22)9-6-11-4-2-1-3-5-11/h1-10H,(H3,19,21,22)
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n/an/a 38n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157211
PNG
((E)-(3,4-dichlorophenyl)(4-methylphenyl)methanone ...)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:8.9|
Show InChI InChI=1S/C15H13Cl2N3S/c1-9-2-4-10(5-3-9)14(19-20-15(18)21)11-6-7-12(16)13(17)8-11/h2-8H,1H3,(H3,18,20,21)
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n/an/a 38n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377592
PNG
(CHEMBL406601)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cc(Cl)cc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H15Cl2N3S/c17-13-8-12(9-14(18)10-13)15(20-21-16(19)22)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H3,19,21,22)
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n/an/a 39n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157209
PNG
((1E)-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one t...)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H15Cl2N3S/c17-13-8-7-12(10-14(13)18)15(20-21-16(19)22)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H3,19,21,22)
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n/an/a 40n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157211
PNG
((E)-(3,4-dichlorophenyl)(4-methylphenyl)methanone ...)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:8.9|
Show InChI InChI=1S/C15H13Cl2N3S/c1-9-2-4-10(5-3-9)14(19-20-15(18)21)11-6-7-12(16)13(17)8-11/h2-8H,1H3,(H3,18,20,21)
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n/an/a 40n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377593
PNG
(CHEMBL261307)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cccc(F)c1 |w:8.9|
Show InChI InChI=1S/C15H14FN3S/c1-10-5-7-11(8-6-10)14(18-19-15(17)20)12-3-2-4-13(16)9-12/h2-9H,1H3,(H3,17,19,20)
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n/an/a 44n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157210
PNG
((E)-(3,4-dichlorophenyl)(2-phenylcyclopropyl)metha...)
Show SMILES NC(=S)NN=C(C1CC1c1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C17H15Cl2N3S/c18-14-7-6-11(8-15(14)19)16(21-22-17(20)23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H3,20,22,23)
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n/an/a 60n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157204
PNG
((1E)-1-(3,4-dichlorophenyl)pentan-1-one thiosemica...)
Show SMILES CCCCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:5.5|
Show InChI InChI=1S/C12H15Cl2N3S/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H3,15,17,18)
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n/an/a 60n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157206
PNG
((1Z)-1-(3,4-dichlorophenyl)-2-phenoxyethan-1-one t...)
Show SMILES NC(=S)NN=C(COc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C15H13Cl2N3OS/c16-12-7-6-10(8-13(12)17)14(19-20-15(18)22)9-21-11-4-2-1-3-5-11/h1-8H,9H2,(H3,18,20,22)
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n/an/a 70n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157205
PNG
((1E)-1-(3,4-dichlorophenyl)-2-phenylethan-1-one th...)
Show SMILES NC(=S)NN=C(Cc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C15H13Cl2N3S/c16-12-7-6-11(9-13(12)17)14(19-20-15(18)21)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,18,20,21)
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n/an/a 80n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50157205
PNG
((1E)-1-(3,4-dichlorophenyl)-2-phenylethan-1-one th...)
Show SMILES NC(=S)NN=C(Cc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C15H13Cl2N3S/c16-12-7-6-11(9-13(12)17)14(19-20-15(18)21)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,18,20,21)
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n/an/a 80n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377595
PNG
(CHEMBL404938)
Show SMILES NC(=S)NN=C(C=Cc1ccccc1)c1cccc(c1)C(F)(F)F |w:6.5,4.3|
Show InChI InChI=1S/C17H14F3N3S/c18-17(19,20)14-8-4-7-13(11-14)15(22-23-16(21)24)10-9-12-5-2-1-3-6-12/h1-11H,(H3,21,23,24)
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n/an/a 81n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50157209
PNG
((1E)-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one t...)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C16H15Cl2N3S/c17-13-8-7-12(10-14(13)18)15(20-21-16(19)22)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H3,19,21,22)
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n/an/a 90n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50114608
PNG
((1E)-1-(3,4-dichlorophenyl)propan-1-one thiosemica...)
Show SMILES CCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:3.3|
Show InChI InChI=1S/C10H11Cl2N3S/c1-2-9(14-15-10(13)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H3,13,15,16)
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n/an/a 110n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50377589
PNG
(CHEMBL261218)
Show SMILES NC(=S)NN=C(CCc1ccccc1)c1cccc(F)c1 |w:4.3|
Show InChI InChI=1S/C16H16FN3S/c17-14-8-4-7-13(11-14)15(19-20-16(18)21)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H3,18,20,21)
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n/an/a 118n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300772
PNG
(6-(3-(1H-indol-5-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4[nH]ccc4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-17(11-16)18-5-6-20-19(12-18)7-8-26-20/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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n/an/a 190n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50377597
PNG
(CHEMBL407264)
Show SMILES Cc1ccc(cc1)C(=NNC(N)=S)c1cccc(c1)C(F)(F)F |w:8.9|
Show InChI InChI=1S/C16H14F3N3S/c1-10-5-7-11(8-6-10)14(21-22-15(20)23)12-3-2-4-13(9-12)16(17,18)19/h2-9H,1H3,(H3,20,22,23)
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n/an/a 210n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50114613
PNG
((1E)-1-(3-bromophenyl)propan-1-one thiosemicarbazo...)
Show SMILES CCC(=NNC(N)=S)c1cccc(Br)c1 |w:3.3|
Show InChI InChI=1S/C10H12BrN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)
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n/an/a 230n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268557
PNG
(9-(3-hydroxypropyl)-6-(3-(thiophen-3-yl)benzylamin...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccsc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6OS/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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n/an/a 240n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50300773
PNG
(6-(3-(1H-indol-6-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4cc[nH]c4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-18(11-16)19-6-5-17-7-8-26-20(17)12-19/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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n/an/a 260n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268616
PNG
(9-(3-hydroxypropyl)-6-(3-(pyridin-3-yl)benzylamino...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccnc3)nc(nc12)C#N
Show InChI InChI=1S/C21H19N7O/c22-11-18-26-20(19-21(27-18)28(14-25-19)8-3-9-29)24-12-15-4-1-5-16(10-15)17-6-2-7-23-13-17/h1-2,4-7,10,13-14,29H,3,8-9,12H2,(H,24,26,27)
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n/an/a 260n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22097
PNG
(6-{[(3,4-dichlorophenyl)methyl]amino}-9-(3-hydroxy...)
Show SMILES OCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C16H14Cl2N6O/c17-11-3-2-10(6-12(11)18)8-20-15-14-16(23-13(7-19)22-15)24(9-21-14)4-1-5-25/h2-3,6,9,25H,1,4-5,8H2,(H,20,22,23)
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n/an/a 270n/an/an/an/an/a25



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50377601
PNG
(CHEMBL259379)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(Cl)cc(Cl)c1 |w:4.3|
Show InChI InChI=1S/C12H9Cl2N3S2/c13-8-4-7(5-9(14)6-8)11(16-17-12(15)18)10-2-1-3-19-10/h1-6H,(H3,15,17,18)
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n/an/a 300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50377598
PNG
(CHEMBL260921)
Show SMILES NC(=S)NN=C(c1cccs1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |w:4.3|
Show InChI InChI=1S/C14H9F6N3S2/c15-13(16,17)8-4-7(5-9(6-8)14(18,19)20)11(22-23-12(21)24)10-2-1-3-25-10/h1-6H,(H3,21,23,24)
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n/an/a 300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem Lett 18: 2883-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.083
BindingDB Entry DOI: 10.7270/Q2Q24150
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50114613
PNG
((1E)-1-(3-bromophenyl)propan-1-one thiosemicarbazo...)
Show SMILES CCC(=NNC(N)=S)c1cccc(Br)c1 |w:3.3|
Show InChI InChI=1S/C10H12BrN3S/c1-2-9(13-14-10(12)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H3,12,14,15)
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n/an/a 310n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against cruzain of Trypanosoma cruzi


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268554
PNG
(6-(3-(furan-2-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccco3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-11-17-24-19(18-20(25-17)26(13-23-18)7-3-8-27)22-12-14-4-1-5-15(10-14)16-6-2-9-28-16/h1-2,4-6,9-10,13,27H,3,7-8,12H2,(H,22,24,25)
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n/an/a 310n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157206
PNG
((1Z)-1-(3,4-dichlorophenyl)-2-phenoxyethan-1-one t...)
Show SMILES NC(=S)NN=C(COc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3|
Show InChI InChI=1S/C15H13Cl2N3OS/c16-12-7-6-10(8-13(12)17)14(19-20-15(18)22)9-21-11-4-2-1-3-5-11/h1-8H,9H2,(H3,18,20,22)
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n/an/a 375n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50300774
PNG
(CHEMBL570364 | N-(3'-((2-cyano-9-(3-hydroxypropyl)...)
Show SMILES CC(=O)Nc1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H23N7O2/c1-16(33)28-20-8-3-7-19(12-20)18-6-2-5-17(11-18)14-26-23-22-24(30-21(13-25)29-23)31(15-27-22)9-4-10-32/h2-3,5-8,11-12,15,32H,4,9-10,14H2,1H3,(H,28,33)(H,26,29,30)
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n/an/a 400n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300774
PNG
(CHEMBL570364 | N-(3'-((2-cyano-9-(3-hydroxypropyl)...)
Show SMILES CC(=O)Nc1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H23N7O2/c1-16(33)28-20-8-3-7-19(12-20)18-6-2-5-17(11-18)14-26-23-22-24(30-21(13-25)29-23)31(15-27-22)9-4-10-32/h2-3,5-8,11-12,15,32H,4,9-10,14H2,1H3,(H,28,33)(H,26,29,30)
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n/an/a 400n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300773
PNG
(6-(3-(1H-indol-6-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4cc[nH]c4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-18(11-16)19-6-5-17-7-8-26-20(17)12-19/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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n/an/a 460n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157207
PNG
((1E,2E)-1-(3,4-dichlorophenyl)-3-phenylprop-2-en-1...)
Show SMILES NC(=S)NN=C(C=Cc1ccccc1)c1ccc(Cl)c(Cl)c1 |w:4.3,7.7|
Show InChI InChI=1S/C16H13Cl2N3S/c17-13-8-7-12(10-14(13)18)15(20-21-16(19)22)9-6-11-4-2-1-3-5-11/h1-10H,(H3,19,21,22)
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n/an/a 470n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268557
PNG
(9-(3-hydroxypropyl)-6-(3-(thiophen-3-yl)benzylamin...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccsc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6OS/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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n/an/a 480n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50300772
PNG
(6-(3-(1H-indol-5-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4[nH]ccc4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-17(11-16)18-5-6-20-19(12-18)7-8-26-20/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268446
PNG
(CHEMBL496404 | methyl 3'-((2-cyano-9-(3-hydroxypro...)
Show SMILES COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)
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n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22087
PNG
(6-{[(4-chlorophenyl)methyl]amino}-9-(3-hydroxyprop...)
Show SMILES OCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(nc12)C#N
Show InChI InChI=1S/C16H15ClN6O/c17-12-4-2-11(3-5-12)9-19-15-14-16(22-13(8-18)21-15)23(10-20-14)6-1-7-24/h2-5,10,24H,1,6-7,9H2,(H,19,21,22)
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n/an/a 570n/an/an/an/an/a25



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268555
PNG
(6-(3-(furan-3-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccoc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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n/an/a 600n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Falcipain-2


(Plasmodium falciparum)
BDBM50157204
PNG
((1E)-1-(3,4-dichlorophenyl)pentan-1-one thiosemica...)
Show SMILES CCCCC(=NNC(N)=S)c1ccc(Cl)c(Cl)c1 |w:5.5|
Show InChI InChI=1S/C12H15Cl2N3S/c1-2-3-4-11(16-17-12(15)18)8-5-6-9(13)10(14)7-8/h5-7H,2-4H2,1H3,(H3,15,17,18)
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n/an/a 620n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2


Bioorg Med Chem Lett 15: 121-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.023
BindingDB Entry DOI: 10.7270/Q2BV7G4K
More data for this
Ligand-Target Pair
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