< Back to small molecule database

BDBM50050560

E3L044947
Internal ID: BDB044947
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044947/BDB044947.sdf
Basic Properties
Compound ID
E3L044947
Internal ID
BDB044947
Molecular formula
C33H40N2O4
Molecular weight
528.693000
Exact mass
528.298808
XLogP
6.2718
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 6.70000000 nM
1 activity record(s) imported
InChIKey
MYAQZDUYOUGKCB-MUUNZHRXSA-N
SMILES
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCC2)cc1
Aliases
BDBM50050560 (preferred) (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (source_name) BDBM50050560 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50050560 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50050560 Open - 10.1016/j.bmcl.2014.06.023 PMID: 25017035
PubChem CID102313441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044947/BDB044947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044947/BDB044947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044947/BDB044947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044947/BDB044947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044947/BDB044947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50050560 EC50 6.7 nM Very high DOI: 10.1016/j.bmcl.2014.06.023
PMID: 25017035 		1