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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 439.2
BDBM314902

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM314902
PNG
(US9611261, Example 425)
Show SMILES FC(F)[C@]1(N=C(NC(=O)c2ccccc2)O[C@H]2C[C@@H]12)c1cc(Br)ccc1F |r,t:4|
Show InChI InChI=1S/C19H14BrF3N2O2/c20-11-6-7-14(21)12(8-11)19(17(22)23)13-9-15(13)27-18(25-19)24-16(26)10-4-2-1-3-5-10/h1-8,13,15,17H,9H2,(H,24,25,26)/t13-,15+,19+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 613n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The assay buffer used in this screen is 0.05 M acetate, pH 4.2, 10% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Mic...


US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM314902
PNG
(US9611261, Example 425)
Show SMILES FC(F)[C@]1(N=C(NC(=O)c2ccccc2)O[C@H]2C[C@@H]12)c1cc(Br)ccc1F |r,t:4|
Show InChI InChI=1S/C19H14BrF3N2O2/c20-11-6-7-14(21)12(8-11)19(17(22)23)13-9-15(13)27-18(25-19)24-16(26)10-4-2-1-3-5-10/h1-8,13,15,17H,9H2,(H,24,25,26)/t13-,15+,19+/m1/s1
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 2.40E+5n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant Cat D was expressed in CHO cells. The assay buffer for CathepsinD is 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The Cat D enzyme ...


US Patent US9611261 (2017)


BindingDB Entry DOI: 10.7270/Q21J9CW2
More data for this
Ligand-Target Pair