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BDBM50136354 3-[((R)-2-{(3S,4S)-4-[(S)-2-((S)-2-Acetylamino-4-methyl-pentanoylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-methyl-butyrylamino)-methyl]-benzoic acid::CHEMBL343563

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)NCc1cccc(c1)C(O)=O

InChI Key: InChIKey=YGVJTFZHCAMHAC-LOLMJFKOSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50136354   
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))
BDBM50136354
PNG
(3-[((R)-2-{(3S,4S)-4-[(S)-2-((S)-2-Acetylamino-4-m...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C34H55N5O8S/c1-19(2)14-26(38-31(43)25(12-13-48-8)37-32(44)27(15-20(3)4)36-22(7)40)28(41)17-29(42)39-30(21(5)6)33(45)35-18-23-10-9-11-24(16-23)34(46)47/h9-11,16,19-21,25-28,30,41H,12-15,17-18H2,1-8H3,(H,35,45)(H,36,40)(H,37,44)(H,38,43)(H,39,42)(H,46,47)/t25-,26-,27-,28-,30+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>9.10E+4n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair