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BDBM337551 US9745324, 20

SMILES: CN1C[C@](C)(NC(=N)C(C)(C)S1(=O)=O)c1cc(NC(=O)c2ccc3nc(C)oc3c2)ccc1F

InChI Key: InChIKey=FTQFJLGQCZCXLU-QHCPKHFHSA-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 = 337551   
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 1


(Homo sapiens (Human))
BDBM337551
PNG
(US9745324, 20)
Show SMILES CN1C[C@](C)(NC(=N)C(C)(C)S1(=O)=O)c1cc(NC(=O)c2ccc3nc(C)oc3c2)ccc1F
Show InChI InChI=1S/C23H26FN5O4S/c1-13-26-18-9-6-14(10-19(18)33-13)20(30)27-15-7-8-17(24)16(11-15)23(4)12-29(5)34(31,32)22(2,3)21(25)28-23/h6-11H,12H2,1-5H3,(H2,25,28)(H,27,30)/t23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
1.14E+3n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM337551
PNG
(US9745324, 20)
Show SMILES CN1C[C@](C)(NC(=N)C(C)(C)S1(=O)=O)c1cc(NC(=O)c2ccc3nc(C)oc3c2)ccc1F
Show InChI InChI=1S/C23H26FN5O4S/c1-13-26-18-9-6-14(10-19(18)33-13)20(30)27-15-7-8-17(24)16(11-15)23(4)12-29(5)34(31,32)22(2,3)21(25)28-23/h6-11H,12H2,1-5H3,(H2,25,28)(H,27,30)/t23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
>9.54E+3n/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