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SB-219994

E3L054044
Internal ID: BDB054044
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054044/BDB054044.sdf
Basic Properties
Compound ID
E3L054044
Internal ID
BDB054044
Molecular formula
C21H21F3N2O5
Molecular weight
438.402000
Exact mass
438.140256
XLogP
3.9176
TPSA
85.0300
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
IRAAJHYKQDFNFO-SFHVURJKSA-N
SMILES
CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50362950 (preferred) SB-219994 (source_name) BDBM50362950 (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:BDBM50362950 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362950 Open - 10.1021/jm201061j PMID: 22070604
PubChem CID9845965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054044/BDB054044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054044/BDB054044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054044/BDB054044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054044/BDB054044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054044/BDB054044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362950 EC50 1 nM Very high DOI: 10.1021/jm201061j
PMID: 22070604 		3 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362950 EC50 2 nM Very high DOI: 10.1021/jm201061j
PMID: 22070604 		1