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Telmisartan amide

E3L060705
Internal ID: BDB060705
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060705/BDB060705.sdf
Basic Properties
Compound ID
E3L060705
Internal ID
BDB060705
Molecular formula
C33H31N5O
Molecular weight
513.645000
Exact mass
513.252861
XLogP
6.6651
TPSA
78.7300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
EC50 unknown 9100.00000000 nM
1 activity record(s) imported
InChIKey
YAIWQMXHIQDCFT-UHFFFAOYSA-N
SMILES
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
Aliases
BDBM50564377 (preferred) Telmisartan amide (source_name) BDBM50564377 (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:BDBM50564377 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50564377 Open - 10.1016/j.ejmech.2020.112258 PMID: 32272420
PubChem CID11978018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060705/BDB060705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060705/BDB060705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060705/BDB060705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060705/BDB060705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060705/BDB060705.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50564377 EC50 9100 nM Low DOI: 10.1016/j.ejmech.2020.112258
PMID: 32272420 		1