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BDBM21753

E3L000438
Internal ID: BDB000438
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000438/BDB000438.sdf
Basic Properties
Compound ID
E3L000438
Internal ID
BDB000438
Molecular formula
C20H22O4
Molecular weight
326.392000
Exact mass
326.151809
XLogP
4.0390
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
24 / 3
Activity summary
EC50 > 10000.00000000 nM
4 activity record(s) imported
InChIKey
MLIMBSAWKFKEOR-INIZCTEOSA-N
SMILES
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
Aliases
BDBM21753 (preferred) 2-[(1S)-5-(3-phenoxypropoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21753 (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:BDBM21753 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21753 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21753 Open - 10.1021/jm061299k; 10.1016/j.ejmech.2018.09.071 PMID: 17274610; 30296685
PubChem CID16110418 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(OCCCOc3ccccc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000438/BDB000438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000438/BDB000438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000438/BDB000438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000438/BDB000438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000438/BDB000438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21753 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21753 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21753 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.09.071
PMID: 30296685 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM21753 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1