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BDBM50144891

E3L046593
Internal ID: BDB046593
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046593/BDB046593.sdf
Basic Properties
Compound ID
E3L046593
Internal ID
BDB046593
Molecular formula
C23H26F3NO4
Molecular weight
437.458000
Exact mass
437.181393
XLogP
4.7758
TPSA
64.6300
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
HJNVLJZKIQOOIS-UHFFFAOYSA-N
SMILES
CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1
Aliases
BDBM50144891 (preferred) Ethyl 2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate (source_name) BDBM50144891 (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:BDBM50144891 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144891 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127042147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046593/BDB046593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046593/BDB046593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046593/BDB046593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046593/BDB046593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046593/BDB046593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144891 EC50 2000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1