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BDBM229056 US9556135, 122

SMILES: Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCC2)C(N)=N1)C#N

InChI Key: InChIKey=FCAJFEVSAAPDNX-NRFANRHFSA-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 = 229056   
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))
BDBM229056
PNG
(US9556135, 122)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCC2)C(N)=N1)C#N
Show InChI InChI=1S/C22H22FN5O3S/c1-13-8-14(10-24)11-26-18(13)19(29)27-15-4-5-17(23)16(9-15)21(2)12-32(30,31)22(6-3-7-22)20(25)28-21/h4-5,8-9,11H,3,6-7,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-/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 1.34E+5n/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))
BDBM229056
PNG
(US9556135, 122)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C2(CCC2)C(N)=N1)C#N
Show InChI InChI=1S/C22H22FN5O3S/c1-13-8-14(10-24)11-26-18(13)19(29)27-15-4-5-17(23)16(9-15)21(2)12-32(30,31)22(6-3-7-22)20(25)28-21/h4-5,8-9,11H,3,6-7,12H2,1-2H3,(H2,25,28)(H,27,29)/t21-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.760n/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