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(2-Phenyl-1H-indol-5-yl)acetic acid

E3L048798
Internal ID: BDB048798
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048798/BDB048798.sdf
Basic Properties
Compound ID
E3L048798
Internal ID
BDB048798
Molecular formula
C16H13NO2
Molecular weight
251.285000
Exact mass
251.094629
XLogP
3.4620
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 4467.00000000 nM
1 activity record(s) imported
InChIKey
GYAMYUHLMICRFP-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccc2[nH]c(-c3ccccc3)cc2c1
Aliases
BDBM50217319 (preferred) (2-Phenyl-1H-indol-5-yl)acetic acid (source_name) BDBM50217319 (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:BDBM50217319 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217319 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID44341153 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)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048798/BDB048798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048798/BDB048798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048798/BDB048798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048798/BDB048798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048798/BDB048798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217319 Ki 4467 nM Low DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1