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BDBM244051 US9428476, 4b

InChI string: InChI=1/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/s2

SMILES: CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F

InChI Key: InChIKey=LIAVENAQWXAHHF-LGWFVXIRNA-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 = 244051   
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))
BDBM244051
PNG
(US9428476, 4b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/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
BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light Inhibitor...


US Patent US9428476 (2016)

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


(Homo sapiens (Human))
BDBM244051
PNG
(US9428476, 4b)
Show SMILES CN[S@]1(O)C[C@](C)(NC(=N)N1C)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1/C18H22F2N6O2S/c1-18(10-29(28,22-2)26(3)17(21)25-18)13-8-12(5-6-14(13)20)24-16(27)15-7-4-11(19)9-23-15/h4-9,22,28H,10H2,1-3H3,(H2,21,25)(H,24,27)/t18-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
2n/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 US9428476 (2016)

More data for this
Ligand-Target Pair