< Back to small molecule database

BDBM50103147

E3L045790
Internal ID: BDB045790
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045790/BDB045790.sdf
Basic Properties
Compound ID
E3L045790
Internal ID
BDB045790
Molecular formula
C23H14F6N2O4
Molecular weight
496.363000
Exact mass
496.085776
XLogP
5.9270
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
GNKPDTLLHLDJAY-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
Aliases
BDBM50103147 (preferred) 3-[[2-[[3,5-Bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]benzoic acid (source_name) BDBM50103147 (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:BDBM50103147 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103147 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118714604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045790/BDB045790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045790/BDB045790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045790/BDB045790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045790/BDB045790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045790/BDB045790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103147 EC50 11000 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1