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BDBM50227145

E3L048921
Internal ID: BDB048921
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048921/BDB048921.sdf
Basic Properties
Compound ID
E3L048921
Internal ID
BDB048921
Molecular formula
C30H23F3N2O2
Molecular weight
500.520000
Exact mass
500.171163
XLogP
7.6214
TPSA
62.2200
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
OHDRXCKGYPYQAU-UHFFFAOYSA-N
SMILES
Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
Aliases
BDBM50227145 (preferred) 2-(5-((3-(3-Methyl-8-(trifluoromethyl)quinolin-4-yl)phenyl)methylamino)naphthalen-1-yl)acetic acid (source_name) BDBM50227145 (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:BDBM50227145 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50227145 Open - 10.1016/j.bmcl.2007.11.013 PMID: 18023179
PubChem CID24936147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048921/BDB048921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048921/BDB048921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048921/BDB048921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048921/BDB048921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048921/BDB048921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227145 EC50 40 nM High DOI: 10.1016/j.bmcl.2007.11.013
PMID: 18023179 		1