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Compile Data Set for Download or QSAR

Found 317 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
Cathepsin (L and K)


(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)/b17-13-
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3.70n/an/an/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Covalent/reversible inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured...


Bioorg Med Chem Lett 27: 1304-1310 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.039
BindingDB Entry DOI: 10.7270/Q23B62C1
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50232473
PNG
(CHEMBL4087627)
Show SMILES NC(=S)N\N=C(/c1cccc(O)c1)c1cc(Br)cc(Br)c1
Show InChI InChI=1S/C14H11Br2N3OS/c15-10-4-9(5-11(16)7-10)13(18-19-14(17)21)8-2-1-3-12(20)6-8/h1-7,20H,(H3,17,19,21)/b18-13+
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8.40n/an/an/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Covalent/reversible inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured...


Bioorg Med Chem Lett 27: 1304-1310 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.039
BindingDB Entry DOI: 10.7270/Q23B62C1
More data for this
Ligand-Target Pair
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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8.50E+4n/an/an/an/an/an/a7.0n/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)/b14-10+
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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=1/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)/b18-13-
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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)/b21-13+
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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)/b19-13-
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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)/b21-13-
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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)/b18-13+
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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)/b17-13+
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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)/b19-13-
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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)/b25-13-
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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)/b13-8+
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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)/b19-13-
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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)/b20-13-
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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)/b18-13-
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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)/b18-13-
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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)/b17-13-
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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)/b19-15-
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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
Fatty acid synthase


(Homo sapiens (Human))
BDBM50242221
PNG
(CHEMBL4084033)
Show SMILES CCCCCC[C@H]1[C@@H](OC1=O)C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1/C33H43N3O8/c1-3-4-5-12-18-26-28(44-31(26)39)30(38)34-20-13-19-27(32(40)42-21-24-14-8-6-9-15-24)36-29(37)23(2)35-33(41)43-22-25-16-10-7-11-17-25/h6-11,14-17,23,26-28H,3-5,12-13,18-22H2,1-2H3,(H,34,38)(H,35,41)(H,36,37)/t23-,26-,27-,28+/s2
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n/an/a 160n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of FAS thioster domain (unknown origin)


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50242243
PNG
(CHEMBL4059718)
Show SMILES CC(C)C[C@H]1[C@@H](OC1=O)C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1/C31H39N3O8/c1-20(2)17-24-26(42-29(24)37)28(36)32-16-10-15-25(30(38)40-18-22-11-6-4-7-12-22)34-27(35)21(3)33-31(39)41-19-23-13-8-5-9-14-23/h4-9,11-14,20-21,24-26H,10,15-19H2,1-3H3,(H,32,36)(H,33,39)(H,34,35)/t21-,24-,25-,26+/s2
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n/an/a 160n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of FAS thioster domain (unknown origin)


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50242245
PNG
(CHEMBL4081658)
Show SMILES CCC[C@H]1[C@@H](OC1=O)C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1/C30H37N3O8/c1-3-11-23-25(41-28(23)36)27(35)31-17-10-16-24(29(37)39-18-21-12-6-4-7-13-21)33-26(34)20(2)32-30(38)40-19-22-14-8-5-9-15-22/h4-9,12-15,20,23-25H,3,10-11,16-19H2,1-2H3,(H,31,35)(H,32,38)(H,33,34)/t20-,23-,24-,25+/s2
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Baylor University

Curated by ChEMBL


Assay Description
Inhibition of FAS thioster domain (unknown origin)


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50491138
PNG
(CHEMBL2376019)
Show SMILES NC(=S)N\N=C1/CCNc2ccc(Br)cc12
Show InChI InChI=1S/C10H11BrN4S/c11-6-1-2-8-7(5-6)9(3-4-13-8)14-15-10(12)16/h1-2,5,13H,3-4H2,(H3,12,15,16)/b14-9+
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n/an/a 164n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for ...


Bioorg Med Chem Lett 23: 2801-7 (2013)

More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50232473
PNG
(CHEMBL4087627)
Show SMILES NC(=S)N\N=C(/c1cccc(O)c1)c1cc(Br)cc(Br)c1
Show InChI InChI=1S/C14H11Br2N3OS/c15-10-4-9(5-11(16)7-10)13(18-19-14(17)21)8-2-1-3-12(20)6-8/h1-7,20H,(H3,17,19,21)/b18-13+
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n/an/a 202n/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 preincubated for 5 mins followed by substrate addition measured at 15 sec interval ...


Bioorg Med Chem Lett 27: 1304-1310 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.039
BindingDB Entry DOI: 10.7270/Q23B62C1
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)/b13-8+
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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)/b18-14+
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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 (L and K)


(Homo sapiens (Human))
BDBM50491134
PNG
(CHEMBL2376003)
Show SMILES NC(=S)N\N=C1/CCN(c2ccc(cc12)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O4S/c11-10(21)13-12-8-3-4-14(16(19)20)9-2-1-6(15(17)18)5-7(8)9/h1-2,5H,3-4H2,(H3,11,13,21)/b12-8+
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n/an/a 228n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for ...


Bioorg Med Chem Lett 23: 2801-7 (2013)

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)/b18-13-
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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)/b19-13-
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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)/b18-13-
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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
Proteasome subunit beta type-1/beta type-5


(Homo sapiens (Human))
BDBM50242232
PNG
(CHEMBL4071106)
Show SMILES CCCCCC[C@H]1[C@@H](OC1=O)C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccc(cc1)C#C
Show InChI InChI=1/C36H45N3O8/c1-4-6-7-11-16-29-31(47-35(29)43)33(41)37-22-13-12-17-30(39-36(44)46-24-27-14-9-8-10-15-27)32(40)38-25(3)34(42)45-23-28-20-18-26(5-2)19-21-28/h2,8-10,14-15,18-21,25,29-31H,4,6-7,11-13,16-17,22-24H2,1,3H3,(H,37,41)(H,38,40)(H,39,44)/t25-,29-,30-,31+/s2
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n/an/a 260n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substr...


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
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)/b18-13+
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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 (L and K)


(Homo sapiens (Human))
BDBM50491155
PNG
(CHEMBL2376004)
Show SMILES NC(=S)N\N=C1/CCNc2c1cc(cc2[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O4S/c11-10(21)14-13-7-1-2-12-9-6(7)3-5(15(17)18)4-8(9)16(19)20/h3-4,12H,1-2H2,(H3,11,14,21)/b13-7+
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Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for ...


Bioorg Med Chem Lett 23: 2801-7 (2013)

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 (L and K)


(Homo sapiens (Human))
BDBM50491154
PNG
(CHEMBL1975473)
Show SMILES NC(=S)N\N=C1/CCOc2ccc(Cl)cc12
Show InChI InChI=1S/C10H10ClN3OS/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)/b13-8+
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n/an/a 369n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for ...


Bioorg Med Chem Lett 23: 2801-7 (2013)

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)/b16-10-
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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
Proteasome subunit beta type-1/beta type-5


(Homo sapiens (Human))
BDBM50242223
PNG
(CHEMBL4091800)
Show SMILES CCCCCC[C@H]1[C@@H](OC1=O)C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H45N3O8/c1-3-4-5-12-19-27-29(45-33(27)41)31(39)35-21-14-13-20-28(37-34(42)44-23-26-17-10-7-11-18-26)30(38)36-24(2)32(40)43-22-25-15-8-6-9-16-25/h6-11,15-18,24,27-29H,3-5,12-14,19-23H2,1-2H3,(H,35,39)(H,36,38)(H,37,42)/t24-,27-,28-,29+/s2
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n/an/a 370n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substr...


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
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)/b19-13-
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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 (L and K)


(Homo sapiens (Human))
BDBM50491135
PNG
(CHEMBL2376002)
Show SMILES NC(=S)N\N=C1/CCNc2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C10H11N5O2S/c11-10(18)14-13-9-3-4-12-8-2-1-6(15(16)17)5-7(8)9/h1-2,5,12H,3-4H2,(H3,11,14,18)/b13-9+
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n/an/a 449n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of human liver Cathepsin L using Z-Phe-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for ...


Bioorg Med Chem Lett 23: 2801-7 (2013)

More data for this
Ligand-Target Pair
Proteasome subunit beta type-1/beta type-5


(Homo sapiens (Human))
BDBM50242244
PNG
(CHEMBL4073670)
Show SMILES CCCCCC[C@H]1[C@@H](OC1=O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H45N3O8/c1-3-4-5-12-19-27-29(45-32(27)40)31(39)35-21-14-13-20-28(33(41)43-22-25-15-8-6-9-16-25)37-30(38)24(2)36-34(42)44-23-26-17-10-7-11-18-26/h6-11,15-18,24,27-29H,3-5,12-14,19-23H2,1-2H3,(H,35,39)(H,36,42)(H,37,38)/t24-,27-,28-,29+/s2
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n/an/a 500n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substr...


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1/beta type-5


(Homo sapiens (Human))
BDBM50242222
PNG
(CHEMBL4062314)
Show SMILES CCCCCC[C@H]1[C@@H](OC1=O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1
Show InChI InChI=1/C33H42BrN3O7/c1-3-4-5-9-14-26-28(44-32(26)41)31(40)35-20-11-10-15-27(33(42)43-21-23-12-7-6-8-13-23)37-29(38)22(2)36-30(39)24-16-18-25(34)19-17-24/h6-8,12-13,16-19,22,26-28H,3-5,9-11,14-15,20-21H2,1-2H3,(H,35,40)(H,36,39)(H,37,38)/t22-,26-,27-,28+/s2
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n/an/a 510n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substr...


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1/beta type-5


(Homo sapiens (Human))
BDBM50242224
PNG
(CHEMBL4070939)
Show SMILES CCCCCC[C@H]1[C@@H](OC1=O)C(=O)NCCCC[C@@H]1NC(=O)N([C@@H](C)C(=O)OCc2ccccc2)C1=O
Show InChI InChI=1/C27H37N3O7/c1-3-4-5-9-14-20-22(37-26(20)34)23(31)28-16-11-10-15-21-24(32)30(27(35)29-21)18(2)25(33)36-17-19-12-7-6-8-13-19/h6-8,12-13,18,20-22H,3-5,9-11,14-17H2,1-2H3,(H,28,31)(H,29,35)/t18-,20-,21-,22+/s2
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n/an/a 510n/an/an/an/an/an/a



Baylor University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substr...


Bioorg Med Chem 25: 2901-2916 (2017)


Article DOI: 10.1016/j.bmc.2017.01.020
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)/b21-13+
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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
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