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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cathepsin (B and K)' and Ligand = 'BDBM50286441'   
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 (B and K)


(Homo sapiens (Human))
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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7n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Eur J Med Chem 77: 231-42 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.007
BindingDB Entry DOI: 10.7270/Q2319XDV
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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7n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem 22: 4233-45 (2014)


Article DOI: 10.1016/j.bmc.2014.05.037
BindingDB Entry DOI: 10.7270/Q25Q4XQH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


J Med Chem 41: 4301-8 (1998)


Article DOI: 10.1021/jm9803065
BindingDB Entry DOI: 10.7270/Q2VQ33CX
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Federal University of Alfenas

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B by spectrofluorimetry


Eur J Med Chem 44: 1230-9 (2009)


Article DOI: 10.1016/j.ejmech.2008.09.018
BindingDB Entry DOI: 10.7270/Q26974HM
More data for this
Ligand-Target Pair