< Back to small molecule database

BDBM50176637

E3L047513
Internal ID: BDB047513
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047513/BDB047513.sdf
Basic Properties
Compound ID
E3L047513
Internal ID
BDB047513
Molecular formula
C25H25Cl2NO4
Molecular weight
474.384000
Exact mass
473.116064
XLogP
6.7189
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
SJYFDJBDUNUHJQ-ICSRJNTNSA-N
SMILES
CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
Aliases
BDBM50176637 (preferred) (S)-2-((S)-5-(2-(2-(3,4-dichlorophenyl)-5-methyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)butanoic acid (source_name) BDBM50176637 (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:BDBM50176637 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176637 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176637 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID44406482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047513/BDB047513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047513/BDB047513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047513/BDB047513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047513/BDB047513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047513/BDB047513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176637 EC50 57 nM High DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176637 EC50 46 nM High DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1