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BDBM50231681 3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(phenylamino)butan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide::CHEMBL252861

SMILES: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O

InChI Key: InChIKey=SFMOCUPWKLWIBH-RRPNLBNLSA-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 = 50231681   
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))
BDBM50231681
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(ph...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C29H34N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3-8,10-13,17-19,26-27,30-31,34H,2,9,14-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+3n/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))
BDBM50231681
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(ph...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C29H34N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3-8,10-13,17-19,26-27,30-31,34H,2,9,14-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.14E+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
Cathepsin D


(Homo sapiens (human))
BDBM50231681
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(ph...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C29H34N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3-8,10-13,17-19,26-27,30-31,34H,2,9,14-16,20H2,1H3,(H,32,36)/t26-,27+/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 4.68E+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