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BDBM242232 US9416129, 10

InChI string: InChI=1/C17H16FN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/s2

SMILES: CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cncc(c1)-c1ncco1

InChI Key: InChIKey=BTJBTQGKHJJQHK-AGDOHHJYNA-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 = 242232   
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))
BDBM242232
PNG
(US9416129, 10)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cncc(c1)-c1ncco1
Show InChI InChI=1/C17H16FN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/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 compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....


US Patent US9416129 (2016)

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


(Homo sapiens (Human))
BDBM242232
PNG
(US9416129, 10)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cncc(c1)-c1ncco1
Show InChI InChI=1/C17H16FN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
US Patent
15.7n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


US Patent US9416129 (2016)

More data for this
Ligand-Target Pair