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BDBM242231 US9416129, 9

SMILES: CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1

InChI Key: InChIKey=QKWBNNWMPUSPAD-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 = 242231   
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))
BDBM242231
PNG
(US9416129, 9)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1 |r|
Show InChI InChI=1/C17H16ClN5O3S2/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

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.310 -13.2n/an/an/an/an/a5.030



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)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242231
PNG
(US9416129, 9)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1 |r|
Show InChI InChI=1/C17H16ClN5O3S2/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
US Patent
6.90 -11.3n/an/an/an/an/a5.030



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)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair