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BDBM50109543

E3L045944
Internal ID: BDB045944
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045944/BDB045944.sdf
Basic Properties
Compound ID
E3L045944
Internal ID
BDB045944
Molecular formula
C27H29NO4
Molecular weight
431.532000
Exact mass
431.209658
XLogP
5.0345
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
SRDPBHFWHKEGRQ-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCN2c3ccccc3CCc3ccccc32)cc1)C(=O)O
Aliases
BDBM50109543 (preferred) 3-{4-[2-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM50109543 (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:BDBM50109543 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109543 Open - 10.1021/jm010964g PMID: 11831892
PubChem CID9845640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCN2c3ccccc3CCc3ccccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045944/BDB045944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045944/BDB045944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045944/BDB045944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045944/BDB045944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045944/BDB045944.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109543 EC50 750 nM Moderate DOI: 10.1021/jm010964g
PMID: 11831892 		1