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BDBM116272 US8637504, 2::US9273053, 2::US9650371, 2

SMILES: COc1cnc(cn1)C(=O)Nc1cccc(c1)C1(CSC(N)=N1)C1CCCCC1

InChI Key: InChIKey=NPHZTQGJWPDARN-UHFFFAOYNA-N

Data: 3 IC50

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 3 hits for monomerid = 116272   
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))
BDBM116272
PNG
(US8637504, 2 | US9273053, 2 | US9650371, 2)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)C1(CSC(N)=N1)C1CCCCC1
Show InChI InChI=1/C21H25N5O2S/c1-28-18-12-23-17(11-24-18)19(27)25-16-9-5-8-15(10-16)21(13-29-20(22)26-21)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7,13H2,1H3,(H2,22,26)(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 514n/an/an/an/a5.030



Shionogi & Co., Ltd.

US Patent


Assay Description
48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...


US Patent US8637504 (2014)


BindingDB Entry DOI: 10.7270/Q2DN43Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116272
PNG
(US8637504, 2 | US9273053, 2 | US9650371, 2)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)C1(CSC(N)=N1)C1CCCCC1
Show InChI InChI=1/C21H25N5O2S/c1-28-18-12-23-17(11-24-18)19(27)25-16-9-5-8-15(10-16)21(13-29-20(22)26-21)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7,13H2,1H3,(H2,22,26)(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
US Patent
n/an/a 514n/an/an/an/an/an/a



Shionogi & Co., Ltd.

US Patent


Assay Description
48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...


US Patent US9650371 (2017)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2M047HB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116272
PNG
(US8637504, 2 | US9273053, 2 | US9650371, 2)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)C1(CSC(N)=N1)C1CCCCC1
Show InChI InChI=1/C21H25N5O2S/c1-28-18-12-23-17(11-24-18)19(27)25-16-9-5-8-15(10-16)21(13-29-20(22)26-21)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7,13H2,1H3,(H2,22,26)(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 514n/an/an/an/a5.0n/a



Shionogi & Co., Ltd.

US Patent


Assay Description
48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...


US Patent US9273053 (2016)


BindingDB Entry DOI: 10.7270/Q24Q7SVG
More data for this
Ligand-Target Pair