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BDBM50348708

E3L053484
Internal ID: BDB053484
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053484/BDB053484.sdf
Basic Properties
Compound ID
E3L053484
Internal ID
BDB053484
Molecular formula
C25H17BrF3NO6S2
Molecular weight
628.444000
Exact mass
626.963276
XLogP
6.6513
TPSA
102.2600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
VZLAPPLGBUXEDV-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(C=C3SC(O)=NC3=O)cc2Br)cc1
Aliases
BDBM50348708 (preferred) BDBM50348708 (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:BDBM50348708 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348708 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 Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(C=C3SC(O)=NC3=O)cc2Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053484/BDB053484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053484/BDB053484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053484/BDB053484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053484/BDB053484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053484/BDB053484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50348708 EC50 340 nM Moderate DOI: 10.1016/j.bmcl.2010.08.130
PMID: 20850970 		1