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BDBM50169240

E3L047302
Internal ID: BDB047302
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047302/BDB047302.sdf
Basic Properties
Compound ID
E3L047302
Internal ID
BDB047302
Molecular formula
C27H36O4
Molecular weight
424.581000
Exact mass
424.261360
XLogP
6.5875
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
12
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 39.00000000 nM
4 activity record(s) imported
InChIKey
HRTLXQVBSLLONR-SANMLTNESA-N
SMILES
CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1
Aliases
BDBM50169240 (preferred) (S)-(4-Isobutyl-phenyl)-(4-propionyl-2,6-dipropyl-phenoxy)-acetic acid (source_name) BDBM50169240 (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:BDBM50169240 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169240 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169240 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID11774595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(CC(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047302/BDB047302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047302/BDB047302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047302/BDB047302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047302/BDB047302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047302/BDB047302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169240 IC50 58 nM High DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169240 EC50 39 nM High DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169240 IC50 220 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169240 EC50 180 nM Moderate DOI: 10.1021/jm0502135
PMID: 15974597 		1