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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.9
BDBM50365042

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Lysosomal Pro-X carboxypeptidase


(Homo sapiens (Human))
BDBM50365042
PNG
(CHEMBL1950919)
Show SMILES C[C@H](Nc1cc(N[C@H]2CC[C@@H](CC2)NS(C)(=O)=O)ncn1)c1ccc(Cl)cc1 |r,wU:1.0,7.6,wD:10.13,(12.59,-35.16,;12.59,-36.7,;11.26,-37.47,;9.93,-36.7,;8.58,-37.47,;7.25,-36.7,;5.91,-37.46,;4.58,-36.69,;3.25,-37.46,;1.92,-36.68,;1.93,-35.14,;3.27,-34.38,;4.59,-35.15,;.6,-34.36,;-.74,-35.12,;-2.07,-34.34,;-1.52,-36.45,;.02,-36.46,;7.26,-35.16,;8.6,-34.39,;9.93,-35.16,;13.93,-37.47,;13.93,-39.01,;15.26,-39.78,;16.59,-39.01,;17.93,-39.77,;16.59,-37.46,;15.25,-36.7,)|
Show InChI InChI=1S/C19H26ClN5O2S/c1-13(14-3-5-15(20)6-4-14)23-18-11-19(22-12-21-18)24-16-7-9-17(10-8-16)25-28(2,26)27/h3-6,11-13,16-17,25H,7-10H2,1-2H3,(H2,21,22,23,24)/t13-,16-,17-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis


Bioorg Med Chem Lett 22: 1727-30 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.098
BindingDB Entry DOI: 10.7270/Q2GT5NNH
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50365042
PNG
(CHEMBL1950919)
Show SMILES C[C@H](Nc1cc(N[C@H]2CC[C@@H](CC2)NS(C)(=O)=O)ncn1)c1ccc(Cl)cc1 |r,wU:1.0,7.6,wD:10.13,(12.59,-35.16,;12.59,-36.7,;11.26,-37.47,;9.93,-36.7,;8.58,-37.47,;7.25,-36.7,;5.91,-37.46,;4.58,-36.69,;3.25,-37.46,;1.92,-36.68,;1.93,-35.14,;3.27,-34.38,;4.59,-35.15,;.6,-34.36,;-.74,-35.12,;-2.07,-34.34,;-1.52,-36.45,;.02,-36.46,;7.26,-35.16,;8.6,-34.39,;9.93,-35.16,;13.93,-37.47,;13.93,-39.01,;15.26,-39.78,;16.59,-39.01,;17.93,-39.77,;16.59,-37.46,;15.25,-36.7,)|
Show InChI InChI=1S/C19H26ClN5O2S/c1-13(14-3-5-15(20)6-4-14)23-18-11-19(22-12-21-18)24-16-7-9-17(10-8-16)25-28(2,26)27/h3-6,11-13,16-17,25H,7-10H2,1-2H3,(H2,21,22,23,24)/t13-,16-,17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 105n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis


Bioorg Med Chem Lett 22: 1727-30 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.098
BindingDB Entry DOI: 10.7270/Q2GT5NNH
More data for this
Ligand-Target Pair