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Compile Data Set for Download or QSAR

Found 188 hits from Baylor University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
β-lactamase (Bla2)


(Bacillus anthracis)
BDBM50335803
PNG
(3-hydroxy-2-methyl-4H-pyran-4-thione | CHEMBL16506...)
Show SMILES Cc1occc(=S)c1O
Show InChI InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
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PubMed
8.50E+4n/an/an/an/an/an/an/an/a



Baylor University



Assay Description
Progress curves for slow-binding inhibition analysis were obtained by adding nitrocefin (final concentration 36 μM) to a solution containing enz...


J Enzyme Inhib Med Chem 28: 137-42 (2013)


Article DOI: 10.3109/14756366.2011.640632
BindingDB Entry DOI: 10.7270/Q26T0KHH
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128821
PNG
(CHEMBL3629203)
Show SMILES NC(=S)N\N=C(/c1cc(Br)cc(c1)C(=O)c1ccccc1F)c1ccccc1F
Show InChI InChI=1S/C21H14BrF2N3OS/c22-14-10-12(9-13(11-14)20(28)16-6-2-4-8-18(16)24)19(26-27-21(25)29)15-5-1-3-7-17(15)23/h1-11H,(H3,25,27,29)/b26-19+
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n/an/a 8.10n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128809
PNG
(CHEMBL3629191)
Show SMILES NC(=S)N\N=C(/c1ccccc1)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C21H17N3OS/c22-21(26)24-23-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(25)16-10-5-2-6-11-16/h1-14H,(H3,22,24,26)/b23-19+
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n/an/a 9.90n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128812
PNG
(CHEMBL3629194)
Show SMILES NC(=S)N\N=C(/c1ccc(F)cc1)c1cccc(c1)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H15F2N3OS/c22-17-8-4-13(5-9-17)19(25-26-21(24)28)15-2-1-3-16(12-15)20(27)14-6-10-18(23)11-7-14/h1-12H,(H3,24,26,28)/b25-19+
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n/an/a 14n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189273
PNG
(1-(7-bromo-3,4-dihydronaphthalen-1(2H)-ylidene)thi...)
Show SMILES NC(=S)NN=C1CCCc2ccc(Br)cc12
Show InChI InChI=1S/C11H12BrN3S/c12-8-5-4-7-2-1-3-10(9(7)6-8)14-15-11(13)16/h4-6H,1-3H2,(H3,13,15,16)
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n/an/a 17n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189279
PNG
(1-(bis(3-bromophenyl)methylene)thiosemicarbazide |...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
Show InChI InChI=1S/C14H11Br2N3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
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n/an/a 24n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128811
PNG
(CHEMBL3629193)
Show SMILES NC(=S)N\N=C(/c1ccccc1)c1cccc(c1)C(O)c1ccccc1
Show InChI InChI=1S/C21H19N3OS/c22-21(26)24-23-19(15-8-3-1-4-9-15)17-12-7-13-18(14-17)20(25)16-10-5-2-6-11-16/h1-14,20,25H,(H3,22,24,26)/b23-19+
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n/an/a 24n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306641
PNG
(CHEMBL589280 | [(3-Bromophenyl)-(2-fluorophenyl)-k...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1ccccc1F
Show InChI InChI=1S/C14H11BrFN3S/c15-10-5-3-4-9(8-10)13(18-19-14(17)20)11-6-1-2-7-12(11)16/h1-8H,(H3,17,19,20)
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n/an/a 30.5n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306647
PNG
(CHEMBL601890 | [(3-Bromophenyl)-(3-trifluoromethyl...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H11BrF3N3S/c16-12-6-2-4-10(8-12)13(21-22-14(20)23)9-3-1-5-11(7-9)15(17,18)19/h1-8H,(H3,20,22,23)
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n/an/a 46.5n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128810
PNG
(CHEMBL3629192)
Show SMILES NC(=S)N\N=C(/c1ccccc1)c1cc(cc(c1)C(=O)c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1S/C28H21N3O2S/c29-28(34)31-30-25(19-10-4-1-5-11-19)22-16-23(26(32)20-12-6-2-7-13-20)18-24(17-22)27(33)21-14-8-3-9-15-21/h1-18H,(H3,29,31,34)/b30-25+
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n/an/a 56n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306656
PNG
(CHEMBL600860 | [(3-Bromophenyl)-(2,4-difluoropheny...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C14H10BrF2N3S/c15-10-3-1-2-8(4-10)13(19-20-14(18)21)9-5-11(16)7-12(17)6-9/h1-7H,(H3,18,20,21)
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n/an/a 59.4n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306662
PNG
(CHEMBL602934 | [(3-Bromophenyl)-(2,3,4,5-tetrafluo...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cc(F)c(F)c(F)c1F
Show InChI InChI=1S/C14H8BrF4N3S/c15-7-3-1-2-6(4-7)13(21-22-14(20)23)8-5-9(16)11(18)12(19)10(8)17/h1-5H,(H3,20,22,23)
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n/an/a 63.2n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128820
PNG
(CHEMBL3629202)
Show SMILES NC(=S)N\N=C(/c1cccc(O)c1)c1cc(Br)cc(c1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C21H16BrN3O3S/c22-16-8-14(7-15(9-16)20(28)13-4-2-6-18(27)11-13)19(24-25-21(23)29)12-3-1-5-17(26)10-12/h1-11,26-27H,(H3,23,25,29)/b24-19+
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n/an/a 72n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306649
PNG
(CHEMBL602093 | [(3-Bromophenyl)-(4-fluorophenyl)-k...)
Show SMILES NC(=S)NN=C(c1ccc(F)cc1)c1cccc(Br)c1
Show InChI InChI=1S/C14H11BrFN3S/c15-11-3-1-2-10(8-11)13(18-19-14(17)20)9-4-6-12(16)7-5-9/h1-8H,(H3,17,19,20)
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n/an/a 79.6n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189280
PNG
(1-((3-bromophenyl)(phenyl)methylene)thiosemicarbaz...)
Show SMILES NC(=S)NN=C(c1ccccc1)c1cccc(Br)c1
Show InChI InChI=1S/C14H12BrN3S/c15-12-8-4-7-11(9-12)13(17-18-14(16)19)10-5-2-1-3-6-10/h1-9H,(H3,16,18,19)
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n/an/a 80n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306654
PNG
(CHEMBL601644 | [(3-Bromophenyl)-(2,3-difluoropheny...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cccc(F)c1F
Show InChI InChI=1S/C14H10BrF2N3S/c15-9-4-1-3-8(7-9)13(19-20-14(18)21)10-5-2-6-11(16)12(10)17/h1-7H,(H3,18,20,21)
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n/an/a 83.8n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306658
PNG
(CHEMBL603084 | [(3-Bromophenyl)-(2,4-ditrifluorome...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C16H10BrF6N3S/c17-12-3-1-2-8(6-12)13(25-26-14(24)27)9-4-10(15(18,19)20)7-11(5-9)16(21,22)23/h1-7H,(H3,24,26,27)
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n/an/a 96n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189271
PNG
(1-(6-bromo-2,3-dihydrochromen-4-ylidene)thiosemica...)
Show SMILES NC(=S)NN=C1CCOc2ccc(Br)cc12
Show InChI InChI=1S/C10H10BrN3OS/c11-6-1-2-9-7(5-6)8(3-4-15-9)13-14-10(12)16/h1-2,5H,3-4H2,(H3,12,14,16)
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n/an/a 110n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306660
PNG
(CHEMBL603085 | [(3-Bromophenyl)-(3-bromo,4-fluorop...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1ccc(F)c(Br)c1
Show InChI InChI=1S/C14H10Br2FN3S/c15-10-3-1-2-8(6-10)13(19-20-14(18)21)9-4-5-12(17)11(16)7-9/h1-7H,(H3,18,20,21)
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n/an/a 114n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306661
PNG
(CHEMBL599998 | [(3-Bromophenyl)-(3,4,5-trifluoroph...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C14H9BrF3N3S/c15-9-3-1-2-7(4-9)13(20-21-14(19)22)8-5-10(16)12(18)11(17)6-8/h1-6H,(H3,19,21,22)
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n/an/a 118n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330034
PNG
(Bis(3-bromophenyl)(4-hydroxy)thiosemicarbazone | C...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1ccc(O)c(Br)c1
Show InChI InChI=1S/C14H11Br2N3OS/c15-10-3-1-2-8(6-10)13(18-19-14(17)21)9-4-5-12(20)11(16)7-9/h1-7,20H,(H3,17,19,21)
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n/an/a 126n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306646
PNG
(CHEMBL606452 | [(3-Bromophenyl)-(3-chlorophenyl)-k...)
Show SMILES NC(=S)NN=C(c1cccc(Cl)c1)c1cccc(Br)c1
Show InChI InChI=1S/C14H11BrClN3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
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n/an/a 131n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330030
PNG
(CHEMBL1269632 | [(3-Bromophenyl)-(3-hydroxyphenyl)...)
Show SMILES NC(=S)NN=C(c1cccc(O)c1)c1cccc(Br)c1
Show InChI InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)
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n/an/a 131n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330031
PNG
(CHEMBL1272261 | [(3-Bromophenyl)-(3-acetoxyphenyl)...)
Show SMILES CC(=O)Oc1cccc(c1)C(=NNC(N)=S)c1cccc(Br)c1
Show InChI InChI=1S/C16H14BrN3O2S/c1-10(21)22-14-7-3-5-12(9-14)15(19-20-16(18)23)11-4-2-6-13(17)8-11/h2-9H,1H3,(H3,18,20,23)
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n/an/a 151n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189278
PNG
(6-bromo-2,3-dihydro-4H-thiochromen-4-one thiosemic...)
Show SMILES NC(=S)NN=C1CCS(=O)(=O)c2ccc(Br)cc12
Show InChI InChI=1S/C10H10BrN3O2S2/c11-6-1-2-9-7(5-6)8(13-14-10(12)17)3-4-18(9,15)16/h1-2,5H,3-4H2,(H3,12,14,17)
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n/an/a 210n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306648
PNG
(CHEMBL602092 | [(3-Bromophenyl)-m-tolyl-ketone]thi...)
Show SMILES Cc1cccc(c1)C(=NNC(N)=S)c1cccc(Br)c1
Show InChI InChI=1S/C15H14BrN3S/c1-10-4-2-5-11(8-10)14(18-19-15(17)20)12-6-3-7-13(16)9-12/h2-9H,1H3,(H3,17,19,20)
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n/an/a 224n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330036
PNG
(Bis(3-bromophenyl)(5-hydroxy)thiosemicarbazone | C...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cc(O)cc(Br)c1
Show InChI InChI=1S/C14H11Br2N3OS/c15-10-3-1-2-8(4-10)13(18-19-14(17)21)9-5-11(16)7-12(20)6-9/h1-7,20H,(H3,17,19,21)
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n/an/a 232n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306659
PNG
(CHEMBL602683 | [(3-Bromophenyl)-(3-bromo,2-fluorop...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1F
Show InChI InChI=1S/C14H10Br2FN3S/c15-9-4-1-3-8(7-9)13(19-20-14(18)21)10-5-2-6-11(16)12(10)17/h1-7H,(H3,18,20,21)
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n/an/a 233n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306645
PNG
(CHEMBL605998 | [(3-Bromophenyl)-(3-fluorophenyl)-k...)
Show SMILES NC(=S)NN=C(c1cccc(F)c1)c1cccc(Br)c1
Show InChI InChI=1S/C14H11BrFN3S/c15-11-5-1-3-9(7-11)13(18-19-14(17)20)10-4-2-6-12(16)8-10/h1-8H,(H3,17,19,20)
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n/an/a 250n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306650
PNG
(CHEMBL602094 | [(3-Bromophenyl)-(4-chlorophenyl)-k...)
Show SMILES NC(=S)NN=C(c1ccc(Cl)cc1)c1cccc(Br)c1
Show InChI InChI=1S/C14H11BrClN3S/c15-11-3-1-2-10(8-11)13(18-19-14(17)20)9-4-6-12(16)7-5-9/h1-8H,(H3,17,19,20)
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n/an/a 327n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128816
PNG
(CHEMBL3629198)
Show SMILES NC(=S)N\N=C(/c1ccc(O)cc1)c1cccc(c1)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C21H17N3O3S/c22-21(28)24-23-19(13-4-8-17(25)9-5-13)15-2-1-3-16(12-15)20(27)14-6-10-18(26)11-7-14/h1-12,25-26H,(H3,22,24,28)/b23-19+
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n/an/a 341n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330041
PNG
((3-Bromophenyl)(3-bromothiophene)thiosemicarbazone...)
Show SMILES NC(=S)NN=C(c1sccc1Br)c1cccc(Br)c1
Show InChI InChI=1S/C12H9Br2N3S2/c13-8-3-1-2-7(6-8)10(16-17-12(15)18)11-9(14)4-5-19-11/h1-6H,(H3,15,17,18)
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n/an/a 370n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306657
PNG
(CHEMBL600608 | [(3-Bromophenyl)-(2,4-dichlorofluor...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C14H10BrCl2N3S/c15-10-3-1-2-8(4-10)13(19-20-14(18)21)9-5-11(16)7-12(17)6-9/h1-7H,(H3,18,20,21)
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n/an/a 415n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306652
PNG
(CHEMBL601643 | [(3-Bromophenyl)-(4-trifluoromethyl...)
Show SMILES NC(=S)NN=C(c1ccc(cc1)C(F)(F)F)c1cccc(Br)c1
Show InChI InChI=1S/C15H11BrF3N3S/c16-12-3-1-2-10(8-12)13(21-22-14(20)23)9-4-6-11(7-5-9)15(17,18)19/h1-8H,(H3,20,22,23)
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n/an/a 521n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50306655
PNG
(CHEMBL605368 | [(3-Bromophenyl)-(2,6-difluoropheny...)
Show SMILES NC(=S)NN=C(c1cccc(Br)c1)c1c(F)cccc1F
Show InChI InChI=1S/C14H10BrF2N3S/c15-9-4-1-3-8(7-9)13(19-20-14(18)21)12-10(16)5-2-6-11(12)17/h1-7H,(H3,18,20,21)
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n/an/a 610n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


Bioorg Med Chem Lett 20: 1415-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.090
BindingDB Entry DOI: 10.7270/Q2NG4QQZ
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50147584
PNG
(CHEMBL2022434)
Show SMILES COc1ccc2C(=CCCc2c1N)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H23NO4/c1-22-16-9-8-14-13(6-5-7-15(14)19(16)21)12-10-17(23-2)20(25-4)18(11-12)24-3/h6,8-11H,5,7,21H2,1-4H3
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n/an/a 620n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by spectrophotometric analysis


Bioorg Med Chem 24: 938-56 (2016)


Article DOI: 10.1016/j.bmc.2016.01.007
BindingDB Entry DOI: 10.7270/Q24Q7WVQ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50128818
PNG
(CHEMBL3629200)
Show SMILES Cc1cccc(c1)C(=O)c1cccc(c1)C(=N\NC(N)=S)\c1cccc(C)c1
Show InChI InChI=1S/C23H21N3OS/c1-15-6-3-8-17(12-15)21(25-26-23(24)28)18-9-5-11-20(14-18)22(27)19-10-4-7-16(2)13-19/h3-14H,1-2H3,(H3,24,26,28)/b25-21+
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n/an/a 654n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L using Z-FR-AMC as substrate measured every 15 sec for 5 mins by fluorescence assay


Bioorg Med Chem 23: 6974-92 (2015)


Article DOI: 10.1016/j.bmc.2015.09.036
BindingDB Entry DOI: 10.7270/Q2T43VX1
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189263
PNG
(1-(7-bromo-3,4-dihydronaphthalen-1-yl)prop-2-en-1-...)
Show SMILES Brc1ccc2CCC=C(C(=O)C=C)c2c1
Show InChI InChI=1S/C13H11BrO/c1-2-13(15)11-5-3-4-9-6-7-10(14)8-12(9)11/h2,5-8H,1,3-4H2
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n/an/a 800n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330042
PNG
((3-Bromophenyl)(4-bromothiophene)thiosemicarbazone...)
Show SMILES NC(=S)NN=C(c1cc(Br)cs1)c1cccc(Br)c1
Show InChI InChI=1S/C12H9Br2N3S2/c13-8-3-1-2-7(4-8)11(16-17-12(15)18)10-5-9(14)6-19-10/h1-6H,(H3,15,17,18)
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n/an/a 815n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189274
PNG
(6,8-dibromo-2,3-dihydro-4H-thiochromen-4-one thios...)
Show SMILES NC(=S)NN=C1CCS(=O)(=O)c2c(Br)cc(Br)cc12
Show InChI InChI=1S/C10H9Br2N3O2S2/c11-5-3-6-8(14-15-10(13)18)1-2-19(16,17)9(6)7(12)4-5/h3-4H,1-2H2,(H3,13,15,18)
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n/an/a 820n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189265
PNG
(1-(1-(3-nitrophenyl)propylidene)thiosemicarbazide ...)
Show SMILES CCC(=NNC(N)=S)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C10H12N4O2S/c1-2-9(12-13-10(11)17)7-4-3-5-8(6-7)14(15)16/h3-6H,2H2,1H3,(H3,11,13,17)
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n/an/a 860n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330043
PNG
((3-Bromophenyl)(5-bromothiophene)thiosemicarbazone...)
Show SMILES NC(=S)NN=C(c1ccc(Br)s1)c1cccc(Br)c1
Show InChI InChI=1S/C12H9Br2N3S2/c13-8-3-1-2-7(6-8)11(16-17-12(15)18)9-4-5-10(14)19-9/h1-6H,(H3,15,17,18)
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n/an/a 931n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50330045
PNG
((3-Bromobenzoylpyridine)thiosemicarbazone | CHEMBL...)
Show SMILES NC(=S)NN=C(c1cccnc1)c1cccc(Br)c1
Show InChI InChI=1S/C13H11BrN4S/c14-11-5-1-3-9(7-11)12(17-18-13(15)19)10-4-2-6-16-8-10/h1-8H,(H3,15,18,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50147364
PNG
(CHEMBL217041)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(N)c1
Show InChI InChI=1S/C18H21NO4/c1-20-14-8-7-13(15(19)11-14)6-5-12-9-16(21-2)18(23-4)17(10-12)22-3/h5-11H,19H2,1-4H3/b6-5-
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n/an/a 1.10E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by spectrophotometric analysis


Bioorg Med Chem 24: 938-56 (2016)


Article DOI: 10.1016/j.bmc.2016.01.007
BindingDB Entry DOI: 10.7270/Q24Q7WVQ
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50147362
PNG
(CHEMBL330407 | ST-3100)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N
Show InChI InChI=1S/C18H21NO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,19H2,1-4H3/b6-5-
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n/an/a 1.20E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by spectrophotometric analysis


Bioorg Med Chem 24: 938-56 (2016)


Article DOI: 10.1016/j.bmc.2016.01.007
BindingDB Entry DOI: 10.7270/Q24Q7WVQ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189261
PNG
(1-(5-bromo-3,4-dihydronaphthalen-1(2H)-ylidene)thi...)
Show SMILES NC(=S)NN=C1CCCc2c(Br)cccc12
Show InChI InChI=1S/C11H12BrN3S/c12-9-5-1-4-8-7(9)3-2-6-10(8)14-15-11(13)16/h1,4-5H,2-3,6H2,(H3,13,15,16)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 1.20E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by spectrophotometric analysis


Bioorg Med Chem 24: 938-56 (2016)


Article DOI: 10.1016/j.bmc.2016.01.007
BindingDB Entry DOI: 10.7270/Q24Q7WVQ
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50147588
PNG
(CHEMBL3087395)
Show SMILES COc1ccc2c(CCCC=C2c2cc(OC)c(OC)c(OC)c2)c1N
Show InChI InChI=1S/C21H25NO4/c1-23-17-10-9-15-14(7-5-6-8-16(15)20(17)22)13-11-18(24-2)21(26-4)19(12-13)25-3/h7,9-12H,5-6,8,22H2,1-4H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by spectrophotometric analysis


Bioorg Med Chem 24: 938-56 (2016)


Article DOI: 10.1016/j.bmc.2016.01.007
BindingDB Entry DOI: 10.7270/Q24Q7WVQ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50189272
PNG
(1-(3,4-dihydronaphthalen-1-yl)ethanone | CHEMBL378...)
Show SMILES CC(=O)C1=CCCc2ccccc12
Show InChI InChI=1S/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-3,5,7-8H,4,6H2,1H3
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n/an/a 1.36E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi recombinant cruzain


Bioorg Med Chem Lett 16: 4405-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.041
BindingDB Entry DOI: 10.7270/Q23R0SHC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50330039
PNG
(CHEMBL1271602 | [(3,4,5-Trimethoxyphenyl)-(4-metho...)
Show SMILES COc1ccc(cc1O)C(=NNC(N)=S)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C18H21N3O5S/c1-23-13-6-5-10(7-12(13)22)16(20-21-18(19)27)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9,22H,1-4H3,(H3,19,21,27)
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n/an/a 1.42E+3n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B after 5 mins by microplate reader analysis


Bioorg Med Chem Lett 20: 6610-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.026
BindingDB Entry DOI: 10.7270/Q2MP53HZ
More data for this
Ligand-Target Pair
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