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BDBM337534 US9745324, 3

SMILES: CN1C[C@](C)(NC(=N)C(C)(C)S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F

InChI Key: InChIKey=XPELJAZCMWEMAK-FQEVSTJZSA-N

Data: 2 KI

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 = 337534   
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
Beta-secretase 2


(Homo sapiens (Human))
BDBM337534
PNG
(US9745324, 3)
Show SMILES CN1C[C@](C)(NC(=N)C(C)(C)S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H23F2N5O3S/c1-19(2)18(23)26-20(3,11-27(4)31(19,29)30)14-9-13(6-7-15(14)22)25-17(28)16-8-5-12(21)10-24-16/h5-10H,11H2,1-4H3,(H2,23,26)(H,25,28)/t20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
13n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9745324 (2017)

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


(Homo sapiens (Human))
BDBM337534
PNG
(US9745324, 3)
Show SMILES CN1C[C@](C)(NC(=N)C(C)(C)S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C20H23F2N5O3S/c1-19(2)18(23)26-20(3,11-27(4)31(19,29)30)14-9-13(6-7-15(14)22)25-17(28)16-8-5-12(21)10-24-16/h5-10H,11H2,1-4H3,(H2,23,26)(H,25,28)/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
54n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Reagents: Na+-Acetate pH 5.0; 1% Brij-35; Glycerol; Dimethyl Sulfoxide (DMSO); Recombinant human soluble BACE1 catalytic domain (>95% pure); APP Swed...


US Patent US9745324 (2017)

More data for this
Ligand-Target Pair