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BDBM50103144

E3L045787
Internal ID: BDB045787
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045787/BDB045787.sdf
Basic Properties
Compound ID
E3L045787
Internal ID
BDB045787
Molecular formula
C24H22N2O4
Molecular weight
402.450000
Exact mass
402.157957
XLogP
4.2005
TPSA
95.5000
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 10000.00000000 nM
2 activity record(s) imported
InChIKey
FBCAVRBOPFIRSK-UHFFFAOYSA-N
SMILES
O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc(-c2ccccc2)c1
Aliases
BDBM50103144 (preferred) 4-[[2-[(3-Phenylbenzoyl)amino]benzoyl]amino]butanoic acid (source_name) BDBM50103144 (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:BDBM50103144 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103144 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103144 Open - 10.1016/j.bmc.2014.12.013 PMID: 25583100
PubChem CID90676723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045787/BDB045787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045787/BDB045787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045787/BDB045787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045787/BDB045787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045787/BDB045787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50103144 EC50 10000 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103144 EC50 37000 nM Low DOI: 10.1016/j.bmc.2014.12.013
PMID: 25583100 		1