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BDBM50231674 CHEMBL430400::N-((2S,3R)-4-(cycloheptylamino)-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)CNC1CCCCCC1)N1CCCC1=O

InChI Key: InChIKey=MWGLTIRECTZMSF-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 = 50231674   
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))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+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))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+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))
BDBM50231674
PNG
(CHEMBL430400 | N-((2S,3R)-4-(cycloheptylamino)-3-h...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCCCC1)N1CCCC1=O
Show InChI InChI=1S/C30H42N4O3/c1-2-31-25-18-23(19-26(20-25)34-16-10-15-29(34)36)30(37)33-27(17-22-11-6-5-7-12-22)28(35)21-32-24-13-8-3-4-9-14-24/h5-7,11-12,18-20,24,27-28,31-32,35H,2-4,8-10,13-17,21H2,1H3,(H,33,37)/t27-,28+/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 2.40E+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