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BDBM400331 US9999624, 2

SMILES: COc1cnc(cn1)C(=O)Nc1cccc(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1

InChI Key: InChIKey=ULOIDZYMPRJOHF-RCDICMHDSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 400331   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM400331
PNG
(US9999624, 2)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1
Show InChI InChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.482n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells after 16 to 24 hrs by FRET assay


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM400331
PNG
(US9999624, 2)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1
Show InChI InChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.482n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20 in KH2PO4 buffer. Ten μL of each dilution ...


US Patent US9999624 (2018)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair