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BDBM50176651

E3L047527
Internal ID: BDB047527
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047527/BDB047527.sdf
Basic Properties
Compound ID
E3L047527
Internal ID
BDB047527
Molecular formula
C32H33NO4
Molecular weight
495.619000
Exact mass
495.240959
XLogP
7.0250
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 3180.00000000 nM
2 activity record(s) imported
InChIKey
NOFKKQONAUJXIN-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CCCc1ccccc1)C(=O)O
Aliases
BDBM50176651 (preferred) 2-(5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)-5-phenylpentanoic acid (source_name) BDBM50176651 (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:BDBM50176651 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50176651 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50176651 Open - 10.1016/j.bmcl.2005.10.008 PMID: 16275080
PubChem CID21942721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CCCc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047527/BDB047527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047527/BDB047527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047527/BDB047527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047527/BDB047527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047527/BDB047527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50176651 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50176651 EC50 3180 nM Low DOI: 10.1016/j.bmcl.2005.10.008
PMID: 16275080 		1