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BDBM143218 US8940748, 34::US9029362, 34::US9687494, 34

SMILES: CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F

InChI Key: InChIKey=VBWPFVMZZPWFMD-KRWDZBQOSA-N

Data: 6 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 6 hits for monomerid = 143218   
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))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
0.220 -13.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...


US Patent US9029362 (2015)


BindingDB Entry DOI: 10.7270/Q2X63KP6
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
0.220 -13.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 were determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...


US Patent US8940748 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81MM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
0.949n/an/an/an/an/an/a5.01n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...


US Patent US8940748 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81MM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
0.949 -12.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9029362 (2015)


BindingDB Entry DOI: 10.7270/Q2X63KP6
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
220n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9687494 (2017)


BindingDB Entry DOI: 10.7270/Q2CJ8BN7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
949n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US9687494 (2017)


BindingDB Entry DOI: 10.7270/Q2CJ8BN7
More data for this
Ligand-Target Pair