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BDBM50397731 CHEMBL2181984

SMILES: Brc1ccc2c(c1)C(CCS2(=O)=O)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21

InChI Key: InChIKey=AENVIUXFIDGFED-PKAUQQBHNA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50397731   
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))
BDBM50397731
PNG
(CHEMBL2181984)
Show SMILES Brc1ccc2c(c1)C(CCS2(=O)=O)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysis


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397731
PNG
(CHEMBL2181984)
Show SMILES Brc1ccc2c(c1)C(CCS2(=O)=O)OC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17?,21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISA


J Med Chem 55: 9069-88 (2012)


Article DOI: 10.1021/jm201715d
BindingDB Entry DOI: 10.7270/Q21R6RND
More data for this
Ligand-Target Pair