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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 409.2
BDBM314756

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))
BDBM314756
PNG
(N-(3-(((1R,S), (5S,R), (6R,S))-3-amino-5- (fluorom...)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1Cl |r,t:1|
Show InChI InChI=1S/C18H15Cl2FN4O2/c19-9-1-4-14(23-7-9)16(26)24-10-2-3-13(20)11(5-10)18(8-21)12-6-15(12)27-17(22)25-18/h1-5,7,12,15H,6,8H2,(H2,22,25)(H,24,26)/t12-,15-,18+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 138n/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))
BDBM314756
PNG
(N-(3-(((1R,S), (5S,R), (6R,S))-3-amino-5- (fluorom...)
Show SMILES NC1=N[C@](CF)([C@@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1Cl |r,t:1|
Show InChI InChI=1S/C18H15Cl2FN4O2/c19-9-1-4-14(23-7-9)16(26)24-10-2-3-13(20)11(5-10)18(8-21)12-6-15(12)27-17(22)25-18/h1-5,7,12,15H,6,8H2,(H2,22,25)(H,24,26)/t12-,15-,18+/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 9.18E+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