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BDBM16036 2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fluorophenyl)ethyl]amino}-carbonyl)-5-[methyl(methylsulfonyl)amino]benzoate::2-amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-(N-methylmethanesulfonamido)benzoate::L-001151442::tertiary carbinamine ester 3

SMILES: C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1

InChI Key: InChIKey=JVYHUOIVVLDSHT-XJOCQKHENA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 16036   
Target
(Institution)
LigandTarget
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))
BDBM16036
PNG
(2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/s2
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 193n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)

More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM16036
PNG
(2-Amino-2-benzyl-3-hydroxypropyl-3-({[(1R)-1-(4-fl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)OCC(N)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28?/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 200n/an/an/an/a4.537



Merck Research Laboratories



Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)

More data for this
Ligand-Target Pair