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(5-(benzyloxy)-1H-indol-1-yl)acetic acid

E3L063099
Internal ID: BDB063099
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063099/BDB063099.sdf
Basic Properties
Compound ID
E3L063099
Internal ID
BDB063099
Molecular formula
C17H15NO3
Molecular weight
281.311000
Exact mass
281.105193
XLogP
3.3049
TPSA
51.4600
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
EC50 > 47400.00000000 nM
1 activity record(s) imported
InChIKey
UBNHOGJXPXHSPR-UHFFFAOYSA-N
SMILES
O=C(O)Cn1ccc2cc(OCc3ccccc3)ccc21
Aliases
BDBM50612113 (preferred) (5-(benzyloxy)-1H-indol-1-yl)acetic acid (source_name) BDBM50612113 (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:BDBM50612113 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612113 Open - 10.7270/Q2XK8KS7 PMID: 32871344
PubChem CID21906919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cn1ccc2cc(OCc3ccccc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063099/BDB063099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063099/BDB063099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063099/BDB063099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063099/BDB063099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063099/BDB063099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50612113 EC50 >47400 nM Low DOI: 10.7270/Q2XK8KS7
PMID: 32871344 		1