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BDBM249100 US9453034, 12b

SMILES: CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F

InChI Key: InChIKey=DMVOTCVPZZUWSV-RNZRUAGMNA-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 = 249100   
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))
BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F
Show InChI InChI=1/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
0.5 -12.9n/an/an/an/an/a5.030



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 US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM249100
PNG
(US9453034, 12b)
Show SMILES CN1CC2(C1)C(=N)N[C@@](C)(CS2(=O)=O)c1cc(NC(=O)c2ncc(cc2C(F)F)C#N)ccc1F
Show InChI InChI=1/C22H21F3N6O3S/c1-21(11-35(33,34)22(20(27)30-21)9-31(2)10-22)15-6-13(3-4-16(15)23)29-19(32)17-14(18(24)25)5-12(7-26)8-28-17/h3-6,8,18H,9-11H2,1-2H3,(H2,27,30)(H,29,32)/t21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
1.40 -12.3n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9453034 (2016)


BindingDB Entry DOI: 10.7270/Q27P8XBC
More data for this
Ligand-Target Pair