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BDBM50400860 CHEMBL2205017

SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1

InChI Key: InChIKey=VKVMSKUQTLLUGF-SDJCJBPFNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50400860   
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 S


(Homo sapiens (Human))
BDBM50400860
PNG
(CHEMBL2205017)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1/C37H54F3N7O5/c1-5-10-25(29(48)34(51)43-23-15-16-23)44-33(50)28-24-14-9-13-22(24)20-47(28)35(52)31(36(2,3)4)46-30(37(38,39)40)27(21-11-7-6-8-12-21)45-32(49)26-19-41-17-18-42-26/h17-19,21-25,27-28,30-31,46H,5-16,20H2,1-4H3,(H,43,51)(H,44,50)(H,45,49)/t22-,24-,25-,27-,28-,30+,31+/s2
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair