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BDBM21769

E3L000454
Internal ID: BDB000454
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000454/BDB000454.sdf
Basic Properties
Compound ID
E3L000454
Internal ID
BDB000454
Molecular formula
C29H32O5
Molecular weight
460.570000
Exact mass
460.224974
XLogP
6.7838
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IAOGDTFZZMHYHP-QFIPXVFZSA-N
SMILES
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM21769 (preferred) 2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (source_name) BDBM21769 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21769 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21769 Open - 10.1021/jm061299k PMID: 17274610
PubChem CID10004438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000454/BDB000454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000454/BDB000454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000454/BDB000454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000454/BDB000454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000454/BDB000454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM21769 EC50 >10000 nM Low DOI: 10.1021/jm061299k
PMID: 17274610 		1