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BDBM50231699 CHEMBL252860::N-((2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

SMILES: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O

InChI Key: InChIKey=QJHJEVHSBAUDFK-WUFINQPMSA-N

Data: 3 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 3 hits for monomerid = 50231699   
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))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 760n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.91E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.31E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair