< Back to small molecule database

BDBM50373706

E3L054351
Internal ID: BDB054351
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054351/BDB054351.sdf
Basic Properties
Compound ID
E3L054351
Internal ID
BDB054351
Molecular formula
C26H33NO4
Molecular weight
423.553000
Exact mass
423.240959
XLogP
5.3262
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
ZZWHMLRXHBPITO-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C3CCCCC3)cc2)c1)C(=O)O
Aliases
BDBM50373706 (preferred) 2-[[3-[[(4-Cyclohexylbenzoyl)amino]methyl]-4-methoxyphenyl]methyl]butanoic acid (source_name) BDBM50373706 (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:BDBM50373706 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50373706 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373706 Open - 10.1016/j.bmcl.2007.12.001 PMID: 18162399
PubChem CID23648933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C3CCCCC3)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054351/BDB054351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054351/BDB054351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054351/BDB054351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054351/BDB054351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054351/BDB054351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373706 EC50 4 nM Very high DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50373706 EC50 220 nM Moderate DOI: 10.1016/j.bmcl.2007.12.001
PMID: 18162399 		1