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PDB code 3MPE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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 S


(Homo sapiens (Human))
BDBM50321626
PNG
(CHEMBL1171504 | N-(2-chloro-5-(1-(3-(4-(6-chloro-3...)
Show SMILES Cn1c2ccc(Cl)cc2n(C2CCN(CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c1=O
Show InChI InChI=1S/C34H33Cl2FN6O3/c1-40-30-10-6-25(35)18-31(30)43(34(40)46)27-11-15-41(16-12-27)13-2-14-42-21-38-20-28(33(42)45)23-5-9-29(36)24(17-23)19-39-32(44)22-3-7-26(37)8-4-22/h3-10,17-18,20-21,27H,2,11-16,19H2,1H3,(H,39,44)
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PC cid
PC sid
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 20: 4060-4 (2010)

More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50321626
PNG
(CHEMBL1171504 | N-(2-chloro-5-(1-(3-(4-(6-chloro-3...)
Show SMILES Cn1c2ccc(Cl)cc2n(C2CCN(CCCn3cncc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c1=O
Show InChI InChI=1S/C34H33Cl2FN6O3/c1-40-30-10-6-25(35)18-31(30)43(34(40)46)27-11-15-41(16-12-27)13-2-14-42-21-38-20-28(33(42)45)23-5-9-29(36)24(17-23)19-39-32(44)22-3-7-26(37)8-4-22/h3-10,17-18,20-21,27H,2,11-16,19H2,1H3,(H,39,44)
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PC cid
PC sid
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Similars

MMDB
Article
PubMed
n/an/a 6.70E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated invariant chain degradation in human JY B-cells assessed as accumulation of p10 fragment by Western blot analysis


Bioorg Med Chem Lett 20: 4060-4 (2010)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output