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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cathepsin B' 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


(Capra hircus (Goat))
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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KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Competitive inhibition of goat brain 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


(Capra hircus (Goat))
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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KEGG
PC cid
PC sid
UniChem
Article
PubMed
13n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Competitive inhibition of goat brain 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


(Bos taurus (bovine))
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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PC cid
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PubMed
n/an/a 310n/an/an/an/an/an/a



University of Arkansas

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B with Cbz-L-lysine-p-nitrophenyl ester as substrate


J Med Chem 36: 1084-9 (1993)


BindingDB Entry DOI: 10.7270/Q24F1RCR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)