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BDBM50471995

E3L057516
Internal ID: BDB057516
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057516/BDB057516.sdf
Basic Properties
Compound ID
E3L057516
Internal ID
BDB057516
Molecular formula
C33H34N2O4
Molecular weight
522.645000
Exact mass
522.251858
XLogP
6.2391
TPSA
78.8700
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 107.00000000 nM
1 activity record(s) imported
InChIKey
VEOISHOMDBGRAD-HKBQPEDESA-N
SMILES
CCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(C)c1
Aliases
BDBM50471995 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid (source_name) BDBM50471995 (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:BDBM50471995 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50471995 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10602101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057516/BDB057516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057516/BDB057516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057516/BDB057516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057516/BDB057516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057516/BDB057516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50471995 Ki 107 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1