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BDBM190461

E3L007905
Internal ID: BDB007905
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007905/BDB007905.sdf
Basic Properties
Compound ID
E3L007905
Internal ID
BDB007905
Molecular formula
C31H35NO7
Molecular weight
533.621000
Exact mass
533.241352
XLogP
5.8047
TPSA
111.1600
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 3
Activity summary
EC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
OLLBNGURVSULIC-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(Cc2ccccc2)c1)C(=O)O
Aliases
BDBM190461 (preferred) 3-{3-Benzyl-4-[2-(4-tert-butoxycarbonylamino-phenyl)-acetoxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM190461 (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:BDBM190461 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190461 Open - 10.7270/Q22N5120
PubChem CID58119466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)c(Cc2ccccc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007905/BDB007905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007905/BDB007905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007905/BDB007905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007905/BDB007905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007905/BDB007905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190461 EC50 5.2 nM Very high DOI: 10.7270/Q22N5120 1