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BDBM312921 3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3R,4aS)-1-amino-3-methyl-4a-oxo-3,4,6,7,8,9-hexahydro-4aż6-thia-2,5,9a-triaza-benzocyclohepten-3-yl)-4-fluoro-phenyl]-amide::US9605006, 20

SMILES: C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F

InChI Key: InChIKey=PBUCOPSRJPMXJB-AUSOSSAASA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 312921   
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 (BACE)


(Homo sapiens (Human))
BDBM312921
PNG
(3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 1n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells expressing APP assessed as decrease in amyloid beta-40 level after 18 to 20 hrs


ACS Med Chem Lett 6: 1031-4 (2015)


BindingDB Entry DOI: 10.7270/Q2BP05S0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM312921
PNG
(3-Chloro-5-cyano-pyridine-2-carboxylic acid [3-((3...)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
Show InChI InChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc

US Patent


Assay Description
The Abeta 40 AlphaLISA Assay can be used. The HEK293 APP cells were seeded in 96 well Microtiter plates in cell culture medium (Iscove's, plus 10...


US Patent US9605006 (2017)


BindingDB Entry DOI: 10.7270/Q2PG1TS8
More data for this
Ligand-Target Pair