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BDBM233178

E3L011141
Internal ID: BDB011141
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB011141/BDB011141.sdf
Basic Properties
Compound ID
E3L011141
Internal ID
BDB011141
Molecular formula
C21H22F3NO4
Molecular weight
409.404000
Exact mass
409.150093
XLogP
4.6379
TPSA
79.6500
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KLIWHGBENWNMCX-UHFFFAOYSA-N
SMILES
O=C(O)CCCC#CCC(O)c1cc2ccccc2nc1OCCCC(F)(F)F
Aliases
BDBM233178 (preferred) 8-Hydroxy-8-[2-(4,4,4-trifluorobutoxy)quinolin-3-yl]oct-5-ynoic acid (source_name) BDBM233178 (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:BDBM233178 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM233178 Open - 10.3109/14756360903468171 PMID: 20518620
PubChem CID129010639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCC#CCC(O)c1cc2ccccc2nc1OCCCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011141/BDB011141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011141/BDB011141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011141/BDB011141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011141/BDB011141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011141/BDB011141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM233178 Ki >10000 nM Low DOI: 10.3109/14756360903468171
PMID: 20518620 		1