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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 406.9
BDBM50365041

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))
BDBM50365041
PNG
(CHEMBL1950918)
Show SMILES C[C@H](Nc1cc(N[C@H]2CC[C@@H](CC2)c2ccccc2)ncn1)c1ccc(Cl)cc1 |r,wU:1.0,7.6,wD:10.13,(24.95,-25.73,;24.95,-27.27,;23.61,-28.04,;22.28,-27.27,;20.94,-28.05,;19.6,-27.27,;18.26,-28.04,;16.93,-27.26,;15.6,-28.04,;14.27,-27.25,;14.28,-25.71,;15.62,-24.95,;16.95,-25.73,;12.95,-24.93,;12.97,-23.39,;11.65,-22.61,;10.31,-23.37,;10.3,-24.92,;11.63,-25.69,;19.61,-25.73,;20.95,-24.96,;22.28,-25.73,;26.28,-28.04,;26.28,-29.58,;27.61,-30.35,;28.94,-29.58,;30.28,-30.35,;28.94,-28.03,;27.61,-27.27,)|
Show InChI InChI=1S/C24H27ClN4/c1-17(18-7-11-21(25)12-8-18)28-23-15-24(27-16-26-23)29-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h2-8,11-12,15-17,20,22H,9-10,13-14H2,1H3,(H2,26,27,28,29)/t17-,20-,22-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 52n/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)
BDBM50365041
PNG
(CHEMBL1950918)
Show SMILES C[C@H](Nc1cc(N[C@H]2CC[C@@H](CC2)c2ccccc2)ncn1)c1ccc(Cl)cc1 |r,wU:1.0,7.6,wD:10.13,(24.95,-25.73,;24.95,-27.27,;23.61,-28.04,;22.28,-27.27,;20.94,-28.05,;19.6,-27.27,;18.26,-28.04,;16.93,-27.26,;15.6,-28.04,;14.27,-27.25,;14.28,-25.71,;15.62,-24.95,;16.95,-25.73,;12.95,-24.93,;12.97,-23.39,;11.65,-22.61,;10.31,-23.37,;10.3,-24.92,;11.63,-25.69,;19.61,-25.73,;20.95,-24.96,;22.28,-25.73,;26.28,-28.04,;26.28,-29.58,;27.61,-30.35,;28.94,-29.58,;30.28,-30.35,;28.94,-28.03,;27.61,-27.27,)|
Show InChI InChI=1S/C24H27ClN4/c1-17(18-7-11-21(25)12-8-18)28-23-15-24(27-16-26-23)29-22-13-9-20(10-14-22)19-5-3-2-4-6-19/h2-8,11-12,15-17,20,22H,9-10,13-14H2,1H3,(H2,26,27,28,29)/t17-,20-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 75n/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