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BDBM236574 US9365589, 1a

InChI string: InChI=1/C20H20F2N4O4S/c1-19(2)18(23)26-20(10-30-9-16(20)31(19,28)29)13-7-12(4-5-14(13)22)25-17(27)15-6-3-11(21)8-24-15/h3-8,16H,9-10H2,1-2H3,(H2,23,26)(H,25,27)/t16-,20-/s2

SMILES: CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F

InChI Key: InChIKey=DKJRLRREDSNOQU-HUUFDIDONA-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 = 236574   
Target
(Institution)
LigandTarget
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 (BACE2)


(Homo sapiens (human))
BDBM236574
PNG
(US9365589, 1a)
Show SMILES CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C20H20F2N4O4S/c1-19(2)18(23)26-20(10-30-9-16(20)31(19,28)29)13-7-12(4-5-14(13)22)25-17(27)15-6-3-11(21)8-24-15/h3-8,16H,9-10H2,1-2H3,(H2,23,26)(H,25,27)/t16-,20-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
1n/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 US9365589 (2016)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM236574
PNG
(US9365589, 1a)
Show SMILES CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C20H20F2N4O4S/c1-19(2)18(23)26-20(10-30-9-16(20)31(19,28)29)13-7-12(4-5-14(13)22)25-17(27)15-6-3-11(21)8-24-15/h3-8,16H,9-10H2,1-2H3,(H2,23,26)(H,25,27)/t16-,20-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
3.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9365589 (2016)

More data for this
Ligand-Target Pair