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Candesartan Cilexetil

E3L052508
Internal ID: BDB052508
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052508/BDB052508.sdf
Basic Properties
Compound ID
E3L052508
Internal ID
BDB052508
Molecular formula
C33H34N6O6
Molecular weight
610.671000
Exact mass
610.253983
XLogP
6.3191
TPSA
143.3400
HBA / HBD
10 / 1
Rotatable bonds
10
Heavy atoms / rings
45 / 6
Activity summary
EC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
GHOSNRCGJFBJIB-UHFFFAOYSA-N
SMILES
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Aliases
BDBM50318907 (preferred) Candesartan Cilexetil (source_name) BDBM50318907 (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:BDBM50318907 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318907 Open - 10.1016/j.ejmech.2020.112258 PMID: 32272420
PubChem CID2540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052508/BDB052508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052508/BDB052508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052508/BDB052508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052508/BDB052508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052508/BDB052508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50318907 EC50 4200 nM Low DOI: 10.1016/j.ejmech.2020.112258
PMID: 32272420 		1