BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 563.5
BDBM314910

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))
BDBM314910
PNG
(US9611261, Example 433)
Show SMILES CC(C)(C)OC(=O)N=C1OC2C[C@@H]2[C@](CF)(N1C(=O)OC(C)(C)C)c1cc(c(CO)cc1F)-c1cncc(F)c1 |r|
Show InChI InChI=1S/C28H32F3N3O6/c1-26(2,3)39-24(36)33-23-34(25(37)40-27(4,5)6)28(14-29,20-10-22(20)38-23)19-9-18(16(13-35)8-21(19)31)15-7-17(30)12-32-11-15/h7-9,11-12,20,22,35H,10,13-14H2,1-6H3/t20-,22?,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.31E+4n/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))
BDBM314910
PNG
(US9611261, Example 433)
Show SMILES CC(C)(C)OC(=O)N=C1OC2C[C@@H]2[C@](CF)(N1C(=O)OC(C)(C)C)c1cc(c(CO)cc1F)-c1cncc(F)c1 |r|
Show InChI InChI=1S/C28H32F3N3O6/c1-26(2,3)39-24(36)33-23-34(25(37)40-27(4,5)6)28(14-29,20-10-22(20)38-23)19-9-18(16(13-35)8-21(19)31)15-7-17(30)12-32-11-15/h7-9,11-12,20,22,35H,10,13-14H2,1-6H3/t20-,22?,28+/m0/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 6.13E+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