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BDBM50299153

E3L051423
Internal ID: BDB051423
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051423/BDB051423.sdf
Basic Properties
Compound ID
E3L051423
Internal ID
BDB051423
Molecular formula
C19H10BrF6NO3S
Molecular weight
526.252000
Exact mass
524.946896
XLogP
6.5940
TPSA
58.8900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
FZRDTEBLFOXQQJ-UHFFFAOYSA-N
SMILES
O=C1N=C(O)SC1=Cc1cc(Br)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Aliases
BDBM50299153 (preferred) BDBM50299153 (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:BDBM50299153 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299153 Open - 10.1016/j.bmcl.2010.08.130 PMID: 20850970
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=C(O)SC1=Cc1cc(Br)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051423/BDB051423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051423/BDB051423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051423/BDB051423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051423/BDB051423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051423/BDB051423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299153 EC50 870 nM Moderate DOI: 10.1016/j.bmcl.2010.08.130
PMID: 20850970 		1