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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 384.8
BDBM202627

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

Found 3 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM202627
PNG
(US9242943, 36)
Show SMILES CC1(COCC(N)=N1)c1cccc(Nc2cc(F)cc3cc(Cl)cnc23)c1 |c:6|
Show InChI InChI=1S/C20H18ClFN4O/c1-20(11-27-10-18(23)26-20)13-3-2-4-16(7-13)25-17-8-15(22)6-12-5-14(21)9-24-19(12)17/h2-9,25H,10-11H2,1H3,(H2,23,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 250n/an/an/an/an/an/a



SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
DNA of the human APP wt gene (APP695) were used to assess the potency of the compounds in a cellular assay. The cells were seeded in 96-well microtit...


US Patent US9242943 (2016)


BindingDB Entry DOI: 10.7270/Q2833QV5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM202627
PNG
(US9242943, 36)
Show SMILES CC1(COCC(N)=N1)c1cccc(Nc2cc(F)cc3cc(Cl)cnc23)c1 |c:6|
Show InChI InChI=1S/C20H18ClFN4O/c1-20(11-27-10-18(23)26-20)13-3-2-4-16(7-13)25-17-8-15(22)6-12-5-14(21)9-24-19(12)17/h2-9,25H,10-11H2,1H3,(H2,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.60E+3n/an/an/an/a5.525



SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
A substrate peptide is labeled at the N-terminus with tryptophan and at the C-terminus with the fluorophore MR121 (for cathepsin D the 10 amino acid ...


US Patent US9242943 (2016)


BindingDB Entry DOI: 10.7270/Q2833QV5
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM202627
PNG
(US9242943, 36)
Show SMILES CC1(COCC(N)=N1)c1cccc(Nc2cc(F)cc3cc(Cl)cnc23)c1 |c:6|
Show InChI InChI=1S/C20H18ClFN4O/c1-20(11-27-10-18(23)26-20)13-3-2-4-16(7-13)25-17-8-15(22)6-12-5-14(21)9-24-19(12)17/h2-9,25H,10-11H2,1H3,(H2,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5.00E+3n/an/an/an/a5.525



SIENA BIOTECH S.P.A.; HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
A substrate peptide is labeled at the N-terminus with tryptophan and at the C-terminus with the fluorophore MR121 (for cathepsin D the 10 amino acid ...


US Patent US9242943 (2016)


BindingDB Entry DOI: 10.7270/Q2833QV5
More data for this
Ligand-Target Pair