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BDBM258901 US9499502, 9b

SMILES: CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=SQPMMXMVMZGIEG-FQEVSTJZSA-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 = 258901   
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))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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
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 US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
<10<-11.1n/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 US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair