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BDBM50517206

E3L058820
Internal ID: BDB058820
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058820/BDB058820.sdf
Basic Properties
Compound ID
E3L058820
Internal ID
BDB058820
Molecular formula
C25H23F3N2O5
Molecular weight
488.462000
Exact mass
488.155906
XLogP
5.9127
TPSA
82.8100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
LWGJKXOAIVECNZ-UHFFFAOYSA-N
SMILES
CCCn1c(C(=O)O)cc2c(OC)ccc(OCc3ccc4nc(C(F)(F)F)cc(OC)c4c3)c21
Aliases
BDBM50517206 (preferred) 4-Methoxy-7-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-1-propylindole-2-carboxylic acid (source_name) BDBM50517206 (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:BDBM50517206 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517206 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155533609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1c(C(=O)O)cc2c(OC)ccc(OCc3ccc4nc(C(F)(F)F)cc(OC)c4c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058820/BDB058820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058820/BDB058820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058820/BDB058820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058820/BDB058820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058820/BDB058820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517206 IC50 3900 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1