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BDBM50254707 CHEMBL473652::N1-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl)-N3-((R)-1-phenylethyl)-5-(thiophen-3-yl)isophthalamide

SMILES: C[C@@H](NC(=O)c1cc(cc(c1)-c1ccsc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1

InChI Key: InChIKey=ZTEDLWSRZQXJSK-QSSDJRQSSA-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 = 50254707   
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))
BDBM50254707
PNG
(CHEMBL473652 | N1-((2S,3R)-4-(cyclopropylamino)-3-...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccsc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
Show InChI InChI=1S/C33H35N3O3S/c1-22(24-10-6-3-7-11-24)35-32(38)27-17-26(25-14-15-40-21-25)18-28(19-27)33(39)36-30(16-23-8-4-2-5-9-23)31(37)20-34-29-12-13-29/h2-11,14-15,17-19,21-22,29-31,34,37H,12-13,16,20H2,1H3,(H,35,38)(H,36,39)/t22-,30+,31-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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))
BDBM50254707
PNG
(CHEMBL473652 | N1-((2S,3R)-4-(cyclopropylamino)-3-...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1ccsc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)c1ccccc1
Show InChI InChI=1S/C33H35N3O3S/c1-22(24-10-6-3-7-11-24)35-32(38)27-17-26(25-14-15-40-21-25)18-28(19-27)33(39)36-30(16-23-8-4-2-5-9-23)31(37)20-34-29-12-13-29/h2-11,14-15,17-19,21-22,29-31,34,37H,12-13,16,20H2,1H3,(H,35,38)(H,36,39)/t22-,30+,31-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.23E+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