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BDBM50205251

E3L048451
Internal ID: BDB048451
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048451/BDB048451.sdf
Basic Properties
Compound ID
E3L048451
Internal ID
BDB048451
Molecular formula
C24H23NO2S
Molecular weight
389.520000
Exact mass
389.144950
XLogP
6.2903
TPSA
40.5400
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 1050.00000000 nM
1 activity record(s) imported
InChIKey
OSHSFFARIRTBTL-UHFFFAOYSA-N
SMILES
CCCC1Sc2ccccc2N1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50205251 (preferred) 2-[4-[(2-propyl-2H-1,3-benzothiazol-3-yl)methyl]phenyl]benzoic acid (source_name) BDBM50205251 (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:BDBM50205251 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205251 Open - 10.1016/j.ejmech.2016.08.027 PMID: 27569195
PubChem CID134156986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1Sc2ccccc2N1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048451/BDB048451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048451/BDB048451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048451/BDB048451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048451/BDB048451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048451/BDB048451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205251 EC50 1050 nM Low DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1