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BDBM50254666 CHEMBL479421::N1-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-5-methoxy-N3-((R)-1-phenylethyl)isophthalamide

SMILES: COc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1

InChI Key: InChIKey=GKRKKPGYGQZJMG-JTOILGAVSA-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 = 50254666   
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 2


(Homo sapiens (Human))
BDBM50254666
PNG
(CHEMBL479421 | N1-((2S,3R)-4-(cyclopropylamino)-3-...)
Show SMILES COc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1
Show InChI InChI=1S/C30H35N3O4/c1-20(22-11-7-4-8-12-22)32-29(35)23-16-24(18-26(17-23)37-2)30(36)33-27(15-21-9-5-3-6-10-21)28(34)19-31-25-13-14-25/h3-12,16-18,20,25,27-28,31,34H,13-15,19H2,1-2H3,(H,32,35)(H,33,36)/t20-,27+,28-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of BACE2 expressed in human 293T cells


Bioorg Med Chem Lett 19: 264-74 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.096
BindingDB Entry DOI: 10.7270/Q2ZP4606
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50254666
PNG
(CHEMBL479421 | N1-((2S,3R)-4-(cyclopropylamino)-3-...)
Show SMILES COc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)C(=O)N[C@H](C)c1ccccc1
Show InChI InChI=1S/C30H35N3O4/c1-20(22-11-7-4-8-12-22)32-29(35)23-16-24(18-26(17-23)37-2)30(36)33-27(15-21-9-5-3-6-10-21)28(34)19-31-25-13-14-25/h3-12,16-18,20,25,27-28,31,34H,13-15,19H2,1-2H3,(H,32,35)(H,33,36)/t20-,27+,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.51E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in human 293T cells


Bioorg Med Chem Lett 19: 264-74 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.096
BindingDB Entry DOI: 10.7270/Q2ZP4606
More data for this
Ligand-Target Pair