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Tetraiodothyroacetic acid

E3L017422
Internal ID: BDB017422
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB017422/BDB017422.sdf
Basic Properties
Compound ID
E3L017422
Internal ID
BDB017422
Molecular formula
C14H8I4O4
Molecular weight
747.830000
Exact mass
747.660151
XLogP
5.2300
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
PPJYSSNKSXAVDB-UHFFFAOYSA-N
SMILES
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
Aliases
BDBM398043 (preferred) Tetraiodothyroacetic acid (source_name) BDBM398043 (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:BDBM398043 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM398043 Open - 10.1021/acs.jmedchem.9b02150 PMID: 32356658
PubChem CID65552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1cc(I)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/BDB017422/BDB017422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017422/BDB017422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017422/BDB017422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017422/BDB017422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017422/BDB017422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM398043 EC50 100 nM High DOI: 10.1021/acs.jmedchem.9b02150
PMID: 32356658 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM398043 Kd 110 nM Moderate DOI: 10.1021/acs.jmedchem.9b02150
PMID: 32356658 		1