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BDBM50176650

E3L047526
Internal ID: BDB047526
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047526/BDB047526.sdf
Basic Properties
Compound ID
E3L047526
Internal ID
BDB047526
Molecular formula
C31H31NO4
Molecular weight
481.592000
Exact mass
481.225308
XLogP
7.0791
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 43.00000000 nM
2 activity record(s) imported
InChIKey
NITIDRCXHQKKIF-UHFFFAOYSA-N
SMILES
CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc21
Aliases
BDBM50176650 (preferred) 2-{5-[2-(2-Biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-indan-1-yl}-butyric acid (source_name) BDBM50176650 (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:BDBM50176650 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176650 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176650 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID44406292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047526/BDB047526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047526/BDB047526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047526/BDB047526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047526/BDB047526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047526/BDB047526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176650 EC50 3280 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176650 EC50 43 nM High DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1