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BDBM50462836 CHEMBL4239838

SMILES: [H][C@]12ON=C(C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C)[C@@]1([H])CCCO2

InChI Key: InChIKey=YPKPUXCHCUCZMD-QCSAUSCTSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50462836   
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))		BDBM50462836
PNG
(CHEMBL4239838)
Show SMILES [H][C@]12ON=C(C(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C)[C@@]1([H])CCCO2 |r,t:3|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(23(36)13-19(7)26(37)34-24(18(5)6)28(39)31-14-17(3)4)32-27(38)22(15-45(8,41)42)33-29(40)25-20-10-9-11-43-30(20)44-35-25/h16-24,30,36H,9-15H2,1-8H3,(H,31,39)(H,32,38)(H,33,40)(H,34,37)/t19-,20-,21+,22+,23+,24+,30+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 28n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate

Bioorg Med Chem Lett 28: 2605-2610 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.045
BindingDB Entry DOI: 10.7270/Q2571FNV
More data for this
Ligand-Target Pair