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BDBM233174

E3L011137
Internal ID: BDB011137
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB011137/BDB011137.sdf
Basic Properties
Compound ID
E3L011137
Internal ID
BDB011137
Molecular formula
C22H24F3NO4
Molecular weight
423.431000
Exact mass
423.165743
XLogP
4.7263
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HCURVAVPCQMCBZ-UHFFFAOYSA-N
SMILES
COC(=O)CCCC#CCC(O)c1cc2ccccc2nc1OCCCC(F)(F)F
Aliases
BDBM233174 (preferred) 8-Hydroxy-8-[2-(4,4,4-trifluoro-butoxy)-quinolin-3-yl]-oct-5-ynoic acid methyl ester (8e) (source_name) BDBM233174 (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:BDBM233174 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM233174 Open - 10.3109/14756360903468171 PMID: 20518620
PubChem CID129010631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCCC#CCC(O)c1cc2ccccc2nc1OCCCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011137/BDB011137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011137/BDB011137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011137/BDB011137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011137/BDB011137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011137/BDB011137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM233174 Ki >10000 nM Low DOI: 10.3109/14756360903468171
PMID: 20518620 		1