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BDBM50231697 3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylamino)-1-phenylbutan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide::CHEMBL404501

SMILES: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O

InChI Key: InChIKey=SRVJEHDGKSXUGW-URLMMPGGSA-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 = 50231697   
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))
BDBM50231697
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O3/c1-2-33-26-19-25(20-27(21-26)35-17-9-14-30(35)37)31(38)34-28(18-24-12-7-4-8-13-24)29(36)22-32-16-15-23-10-5-3-6-11-23/h3-8,10-13,19-21,28-29,32-33,36H,2,9,14-18,22H2,1H3,(H,34,38)/t28-,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 600n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231697
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O3/c1-2-33-26-19-25(20-27(21-26)35-17-9-14-30(35)37)31(38)34-28(18-24-12-7-4-8-13-24)29(36)22-32-16-15-23-10-5-3-6-11-23/h3-8,10-13,19-21,28-29,32-33,36H,2,9,14-18,22H2,1H3,(H,34,38)/t28-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.39E+3n/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
Cathepsin D


(Homo sapiens (Human))
BDBM50231697
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(phenethylam...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C31H38N4O3/c1-2-33-26-19-25(20-27(21-26)35-17-9-14-30(35)37)31(38)34-28(18-24-12-7-4-8-13-24)29(36)22-32-16-15-23-10-5-3-6-11-23/h3-8,10-13,19-21,28-29,32-33,36H,2,9,14-18,22H2,1H3,(H,34,38)/t28-,29+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.78E+3n/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