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BDBM50471992

E3L057513
Internal ID: BDB057513
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057513/BDB057513.sdf
Basic Properties
Compound ID
E3L057513
Internal ID
BDB057513
Molecular formula
C32H31NO4
Molecular weight
493.603000
Exact mass
493.225308
XLogP
6.7278
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 240.00000000 nM
4 activity record(s) imported
InChIKey
GFHIYBVKWGIEDC-PMERELPUSA-N
SMILES
CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
Aliases
BDBM50471992 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]propanoic acid (source_name) BDBM50471992 (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:BDBM50471992 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471992 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10743777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057513/BDB057513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057513/BDB057513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057513/BDB057513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057513/BDB057513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057513/BDB057513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471992 EC50 240 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471992 EC50 933 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471992 Ki 467 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471992 Ki 468 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1