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BDBM50517204

E3L058818
Internal ID: BDB058818
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058818/BDB058818.sdf
Basic Properties
Compound ID
E3L058818
Internal ID
BDB058818
Molecular formula
C29H34N2O4
Molecular weight
474.601000
Exact mass
474.251858
XLogP
5.8025
TPSA
71.8900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 15100.00000000 nM
1 activity record(s) imported
InChIKey
OABIFIWWURXREK-JJIBRWJFSA-N
SMILES
CCC/C(=C\c1cc(OCc2ccc3ncccc3c2)ccc1OCC1CCN(C)CC1)C(=O)O
Aliases
BDBM50517204 (preferred) (2E)-2-[[2-[(1-methylpiperidin-4-yl)methoxy]-5-(quinolin-6-ylmethoxy)phenyl]methylidene]pentanoic acid (source_name) BDBM50517204 (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:BDBM50517204 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517204 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155544866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC/C(=C\c1cc(OCc2ccc3ncccc3c2)ccc1OCC1CCN(C)CC1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058818/BDB058818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058818/BDB058818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058818/BDB058818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058818/BDB058818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058818/BDB058818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517204 IC50 15100 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1