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3-Bromo-3_,5,5_-triiodothyroacetic acid

E3L060063
Internal ID: BDB060063
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060063/BDB060063.sdf
Basic Properties
Compound ID
E3L060063
Internal ID
BDB060063
Molecular formula
C14H8BrI3O4
Molecular weight
700.830000
Exact mass
699.674015
XLogP
5.3879
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
KTERKZCXUGODHD-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Aliases
BDBM50545550 (preferred) 3-Bromo-3_,5,5_-triiodothyroacetic acid (source_name) BDBM50545550 (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:BDBM50545550 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545550 Open - 10.1021/acs.jmedchem.9b02150 PMID: 32356658
PubChem CID156011567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060063/BDB060063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060063/BDB060063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060063/BDB060063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060063/BDB060063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060063/BDB060063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50545550 EC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.9b02150
PMID: 32356658 		1