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BDBM50216955

E3L048772
Internal ID: BDB048772
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048772/BDB048772.sdf
Basic Properties
Compound ID
E3L048772
Internal ID
BDB048772
Molecular formula
C30H29NO4
Molecular weight
467.565000
Exact mass
467.209658
XLogP
6.2528
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 607.00000000 nM
2 activity record(s) imported
InChIKey
PIBYPYZWTDUXDG-DEOSSOPVSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3CCc3ccccc3)ccc21
Aliases
BDBM50216955 (preferred) (S)-2-(5-(2-(5-phenethyl-2-phenyloxazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50216955 (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:BDBM50216955 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50216955 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216955 Open - 10.1016/j.bmcl.2007.03.057 PMID: 17601734
PubChem CID44442475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3CCc3ccccc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048772/BDB048772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048772/BDB048772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048772/BDB048772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048772/BDB048772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048772/BDB048772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50216955 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50216955 EC50 607 nM Moderate DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1