BindingDB logo
myBDB logout

BDBM228466 US9556135, 117

SMILES: C[C@]1(CS(=O)(=O)C2(CCC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F

InChI Key: InChIKey=FZBXNKVRSWVQTI-QFIPXVFZSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 228466   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin D


(Homo sapiens (human))
BDBM228466
PNG
(US9556135, 117)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F
Show InChI InChI=1S/C23H21FN6O2S/c1-22(13-33(31,32)23(7-3-8-23)21(25)30-22)17-11-15(4-5-18(17)24)29-20-19-14(6-9-27-20)10-16(26-2)12-28-19/h4-6,9-12H,3,7-8,13H2,1H3,(H2,25,30)(H,27,29)/t22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.83E+4n/an/an/an/a3.5n/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 US9556135 (2017)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM228466
PNG
(US9556135, 117)
Show SMILES C[C@]1(CS(=O)(=O)C2(CCC2)C(N)=N1)c1cc(Nc2nccc3cc(cnc23)[N+]#[C-])ccc1F
Show InChI InChI=1S/C23H21FN6O2S/c1-22(13-33(31,32)23(7-3-8-23)21(25)30-22)17-11-15(4-5-18(17)24)29-20-19-14(6-9-27-20)10-16(26-2)12-28-19/h4-6,9-12H,3,7-8,13H2,1H3,(H2,25,30)(H,27,29)/t22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.89n/an/an/an/an/an/a



Amgen, Inc.

US Patent


Assay Description
Several animal models, including mouse, rat, dog, and monkey, may be used to screen for inhibition of beta-secretase activity in vivo following admin...


US Patent US9556135 (2017)

More data for this
Ligand-Target Pair