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BDBM259080 US9499502, 22b

SMILES: C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1sc(cc1Cl)C(=O)NCc1ncccn1

InChI Key: InChIKey=PNQPYNBEEGBKET-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 = 259080   
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))
BDBM259080
PNG
(US9499502, 22b)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1sc(cc1Cl)C(=O)NCc1ncccn1
Show InChI InChI=1/C17H20ClN5O3S2/c1-16(2)15(19)23-17(3,9-28(16,25)26)13-10(18)7-11(27-13)14(24)22-8-12-20-5-4-6-21-12/h4-7H,8-9H2,1-3H3,(H2,19,23)(H,22,24)/t17-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
550 -8.68n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM259080
PNG
(US9499502, 22b)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1sc(cc1Cl)C(=O)NCc1ncccn1
Show InChI InChI=1/C17H20ClN5O3S2/c1-16(2)15(19)23-17(3,9-28(16,25)26)13-10(18)7-11(27-13)14(24)22-8-12-20-5-4-6-21-12/h4-7H,8-9H2,1-3H3,(H2,19,23)(H,22,24)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
3.52E+3 -7.56n/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