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BDBM50227147

E3L048922
Internal ID: BDB048922
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048922/BDB048922.sdf
Basic Properties
Compound ID
E3L048922
Internal ID
BDB048922
Molecular formula
C29H21F3N2O2
Molecular weight
486.493000
Exact mass
486.155513
XLogP
7.3130
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 69.00000000 nM
1 activity record(s) imported
InChIKey
YLJKCCPSAPDTDJ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
Aliases
BDBM50227147 (preferred) 5-[3-[8-(Trifluoromethyl)-4-quinolyl]benzylamino]naphthalene-1-acetic acid (source_name) BDBM50227147 (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:BDBM50227147 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50227147 Open - 10.1016/j.bmcl.2007.11.013 PMID: 18023179
PubChem CID24936148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048922/BDB048922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048922/BDB048922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048922/BDB048922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048922/BDB048922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048922/BDB048922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227147 EC50 69 nM High DOI: 10.1016/j.bmcl.2007.11.013
PMID: 18023179 		1