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3-[2-(3-bromophenyl)-1H-indol-5-yl]propanoic acid

E3L050993
Internal ID: BDB050993
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050993/BDB050993.sdf
Basic Properties
Compound ID
E3L050993
Internal ID
BDB050993
Molecular formula
C17H14BrNO2
Molecular weight
344.208000
Exact mass
343.020791
XLogP
4.6146
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 236400.00000000 nM
1 activity record(s) imported
InChIKey
BWOSBFYXQXJNFR-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc2[nH]c(-c3cccc(Br)c3)cc2c1
Aliases
BDBM50286278 (preferred) 3-[2-(3-bromophenyl)-1H-indol-5-yl]propanoic acid (source_name) BDBM50286278 (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:BDBM50286278 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286278 Open - 10.1021/acsmedchemlett.7b00460 PMID: 29259758
PubChem CID142738569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc2[nH]c(-c3cccc(Br)c3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050993/BDB050993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050993/BDB050993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050993/BDB050993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050993/BDB050993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050993/BDB050993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50286278 EC50 236400 nM Low DOI: 10.1021/acsmedchemlett.7b00460
PMID: 29259758 		1