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BDBM50109540

E3L045941
Internal ID: BDB045941
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045941/BDB045941.sdf
Basic Properties
Compound ID
E3L045941
Internal ID
BDB045941
Molecular formula
C27H29NO6
Molecular weight
463.530000
Exact mass
463.199488
XLogP
5.0547
TPSA
77.4600
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
KSBOHRFABLKVLA-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCCN2c3ccccc3OCOc3ccccc32)cc1)C(=O)O
Aliases
BDBM50109540 (preferred) 3-[4-(3-Benzo[d][1,3,6]benzodioxazocin-5-ylpropoxy)phenyl]-2-ethoxypropanoic acid (source_name) BDBM50109540 (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:BDBM50109540 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50109540 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109540 Open - 10.1021/jm010964g PMID: 11831892
PubChem CID9869022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCCN2c3ccccc3OCOc3ccccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045941/BDB045941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045941/BDB045941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045941/BDB045941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045941/BDB045941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045941/BDB045941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50109540 EC50 1200 nM Low DOI: 10.1021/jm010964g
PMID: 11831892 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109540 EC50 1200 nM Low DOI: 10.1021/jm010964g
PMID: 11831892 		1