< Back to small molecule database

BDBM50103178

E3L045796
Internal ID: BDB045796
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045796/BDB045796.sdf
Basic Properties
Compound ID
E3L045796
Internal ID
BDB045796
Molecular formula
C23H20N2O4S
Molecular weight
420.490000
Exact mass
420.114378
XLogP
4.5402
TPSA
95.5000
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 14400.00000000 nM
2 activity record(s) imported
InChIKey
IPEYXJWSWJYBLB-UHFFFAOYSA-N
SMILES
CSc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1
Aliases
BDBM50103178 (preferred) 2-[3-[[2-[(4-Methylsulfanylbenzoyl)amino]benzoyl]amino]phenyl]acetic acid (source_name) BDBM50103178 (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:BDBM50103178 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103178 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103178 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID118725348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045796/BDB045796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045796/BDB045796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045796/BDB045796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045796/BDB045796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045796/BDB045796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103178 EC50 14400 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103178 EC50 17400 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1