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3-Bromo-L-thyroxine

E3L060062
Internal ID: BDB060062
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060062/BDB060062.sdf
Basic Properties
Compound ID
E3L060062
Internal ID
BDB060062
Molecular formula
C15H11BrI3NO4
Molecular weight
729.872000
Exact mass
728.700564
XLogP
4.7152
TPSA
92.7800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 12900.00000000 nM
1 activity record(s) imported
InChIKey
FLZBERKCPNJGFB-LBPRGKRZSA-N
SMILES
N[C@@H](Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
Aliases
BDBM50545549 (preferred) 3-Bromo-L-thyroxine (source_name) BDBM50545549 (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:BDBM50545549 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545549 Open - 10.1021/acs.jmedchem.9b02150 PMID: 32356658
PubChem CID125292230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1cc(Br)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060062/BDB060062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060062/BDB060062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060062/BDB060062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060062/BDB060062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060062/BDB060062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50545549 EC50 12900 nM Low DOI: 10.1021/acs.jmedchem.9b02150
PMID: 32356658 		1