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Thyroxine

E3L051496
Internal ID: BDB051496
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051496/BDB051496.sdf
Basic Properties
Compound ID
E3L051496
Internal ID
BDB051496
Molecular formula
C15H11I4NO4
Molecular weight
776.872000
Exact mass
776.686700
XLogP
4.5573
TPSA
92.7800
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
Kd unknown 400.00000000 nM
2 activity record(s) imported
InChIKey
XUIIKFGFIJCVMT-LBPRGKRZSA-N
SMILES
N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
Aliases
BDBM50301375 (preferred) Thyroxine (source_name) BDBM50301375 (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:BDBM50301375 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50301375 Open - 10.1021/acs.jmedchem.9b02150 PMID: 32356658
PubChem CID5819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](Cc1cc(I)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/BDB051496/BDB051496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051496/BDB051496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051496/BDB051496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051496/BDB051496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051496/BDB051496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50301375 EC50 12000 nM Low DOI: 10.1021/acs.jmedchem.9b02150
PMID: 32356658 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50301375 Kd 400 nM Moderate DOI: 10.1021/acs.jmedchem.9b02150
PMID: 32356658 		1