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BDBM50471998

E3L057519
Internal ID: BDB057519
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057519/BDB057519.sdf
Basic Properties
Compound ID
E3L057519
Internal ID
BDB057519
Molecular formula
C33H33NO6
Molecular weight
539.628000
Exact mass
539.230788
XLogP
6.0542
TPSA
94.0900
HBA / HBD
6 / 2
Rotatable bonds
14
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
PFGWLQWRDQKFQX-LJAQVGFWSA-N
SMILES
COc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1OC
Aliases
BDBM50471998 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propanoic acid (source_name) BDBM50471998 (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:BDBM50471998 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471998 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID11800577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057519/BDB057519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057519/BDB057519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057519/BDB057519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057519/BDB057519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057519/BDB057519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471998 Ki 120 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1