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BDBM50418563

E3L055496
Internal ID: BDB055496
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055496/BDB055496.sdf
Basic Properties
Compound ID
E3L055496
Internal ID
BDB055496
Molecular formula
C36H37NO6
Molecular weight
579.693000
Exact mass
579.262088
XLogP
6.8190
TPSA
105.0900
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
Ki unknown 5.20000000 nM
4 activity record(s) imported
InChIKey
OUOHCCLYSSBSLR-BRKUKBBPSA-N
SMILES
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc1)O2
Aliases
BDBM50418563 (preferred) (2S)-2-(2-benzoylanilino)-3-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]propanoic acid (source_name) BDBM50418563 (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:BDBM50418563 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418563 Open - 10.1021/jm9804127; 10.1016/j.ejmech.2007.03.004 PMID: 9836620; 17482722
PubChem CID10745789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc1)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055496/BDB055496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055496/BDB055496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055496/BDB055496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055496/BDB055496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055496/BDB055496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418563 EC50 9.1 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418563 EC50 363 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418563 Ki 5.2 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50418563 Ki 120000000 nM Low DOI: 10.1016/j.ejmech.2007.03.004
PMID: 17482722 		1