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Ragaglitazar

E3L046205
Internal ID: BDB046205
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046205/BDB046205.sdf
Basic Properties
Compound ID
E3L046205
Internal ID
BDB046205
Molecular formula
C25H25NO5
Molecular weight
419.477000
Exact mass
419.173273
XLogP
5.0416
TPSA
68.2300
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
WMUIIGVAWPWQAW-XMMPIXPASA-N
SMILES
CCO[C@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
Aliases
BDBM50126701 (preferred) Ragaglitazar (source_name) BDBM50126701 (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:BDBM50126701 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50126701 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126701 Open - 10.1021/jm021027r PMID: 12672231
PubChem CID128814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046205/BDB046205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046205/BDB046205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046205/BDB046205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046205/BDB046205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046205/BDB046205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126701 IC50 >10000 nM Low DOI: 10.1021/jm021027r
PMID: 12672231 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126701 IC50 >10000 nM Low DOI: 10.1021/jm021027r
PMID: 12672231 		1