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BDBM50472009

E3L057530
Internal ID: BDB057530
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057530/BDB057530.sdf
Basic Properties
Compound ID
E3L057530
Internal ID
BDB057530
Molecular formula
C33H33NO4
Molecular weight
507.630000
Exact mass
507.240959
XLogP
6.8440
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
SJUFXVIPRGVABK-RDFOUATCSA-N
SMILES
CC(C)C(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
Aliases
BDBM50472009 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid (source_name) BDBM50472009 (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:BDBM50472009 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50472009 Open - 10.1021/jm980413z PMID: 9836621
PubChem CID10553649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057530/BDB057530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057530/BDB057530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057530/BDB057530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057530/BDB057530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057530/BDB057530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50472009 Ki 550 nM Moderate DOI: 10.1021/jm980413z
PMID: 9836621 		1