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BDBM50334218

E3L052959
Internal ID: BDB052959
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052959/BDB052959.sdf
Basic Properties
Compound ID
E3L052959
Internal ID
BDB052959
Molecular formula
C23H21NO4
Molecular weight
375.424000
Exact mass
375.147058
XLogP
4.0682
TPSA
68.5300
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
PNYLWCJKWHGREU-XVNBXDOJSA-N
SMILES
COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CC(=O)O)c2)cc1
Aliases
BDBM50334218 (preferred) 2-(3-(3-(2-(4-methoxybenzoyl)-1H-pyrrol-1-yl)prop-1-enyl)phenyl)acetic acid (source_name) BDBM50334218 (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:BDBM50334218 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50334218 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50334218 Open - 10.1016/j.bmcl.2010.11.032 PMID: 21130649
PubChem CID53319204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2cccn2C/C=C/c2cccc(CC(=O)O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052959/BDB052959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052959/BDB052959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052959/BDB052959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052959/BDB052959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052959/BDB052959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50334218 EC50 21000 nM Low DOI: 10.1016/j.bmcl.2010.11.032
PMID: 21130649 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50334218 EC50 2000 nM Low DOI: 10.1016/j.bmcl.2010.11.032
PMID: 21130649 		1