< Back to small molecule database

BDBM50373911

E3L054358
Internal ID: BDB054358
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054358/BDB054358.sdf
Basic Properties
Compound ID
E3L054358
Internal ID
BDB054358
Molecular formula
C22H29NO5
Molecular weight
387.476000
Exact mass
387.204573
XLogP
4.3890
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
IWKMXHIFDGSHAC-LMTLIKQPSA-N
SMILES
CCc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
Aliases
BDBM50373911 (preferred) BDBM50373911 (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:BDBM50373911 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50373911 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373911 Open - 10.1016/j.bmc.2007.10.007 PMID: 17964792
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054358/BDB054358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054358/BDB054358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054358/BDB054358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054358/BDB054358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054358/BDB054358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373911 EC50 10 nM Very high DOI: 10.1016/j.bmc.2007.10.007
PMID: 17964792 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50373911 EC50 3000 nM Low DOI: 10.1016/j.bmc.2007.10.007
PMID: 17964792 		1