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2-(3-benzyl-2-phenyl-1H-indol-5-yl)acetic acid

E3L048797
Internal ID: BDB048797
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048797/BDB048797.sdf
Basic Properties
Compound ID
E3L048797
Internal ID
BDB048797
Molecular formula
C23H19NO2
Molecular weight
341.410000
Exact mass
341.141579
XLogP
5.0528
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
EC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
HLCLEWIBFDVEJQ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2c1
Aliases
BDBM50217318 (preferred) 2-(3-benzyl-2-phenyl-1H-indol-5-yl)acetic acid (source_name) BDBM50217318 (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:BDBM50217318 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217318 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID44341159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048797/BDB048797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048797/BDB048797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048797/BDB048797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048797/BDB048797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048797/BDB048797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217318 EC50 <10000 nM Uncertain DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1