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BDBM50103182

E3L045799
Internal ID: BDB045799
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045799/BDB045799.sdf
Basic Properties
Compound ID
E3L045799
Internal ID
BDB045799
Molecular formula
C26H26N2O4
Molecular weight
430.504000
Exact mass
430.189257
XLogP
5.4953
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 6300.00000000 nM
1 activity record(s) imported
InChIKey
AIRHKPZJXSEZPQ-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
Aliases
BDBM50103182 (preferred) 3-[[2-[(4-Tert-butylbenzoyl)amino]benzoyl]amino]-4-methylbenzoic acid (source_name) BDBM50103182 (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:BDBM50103182 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103182 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID101896434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045799/BDB045799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045799/BDB045799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045799/BDB045799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045799/BDB045799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045799/BDB045799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103182 EC50 6300 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1