< Back to small molecule database

Ciglitazone

E3L045803
Internal ID: BDB045803
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045803/BDB045803.sdf
Basic Properties
Compound ID
E3L045803
Internal ID
BDB045803
Molecular formula
C18H23NO3S
Molecular weight
333.453000
Exact mass
333.139865
XLogP
3.9299
TPSA
55.4000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
YZFWTZACSRHJQD-UHFFFAOYSA-N
SMILES
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
Aliases
BDBM50103636 (preferred) Ciglitazone (source_name) BDBM50103636 (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:BDBM50103636 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103636 Open - 10.1016/j.bmc.2018.10.033; 10.1007/s00044-010-9428-9 PMID: 30429097
PubChem CID2750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045803/BDB045803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045803/BDB045803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045803/BDB045803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045803/BDB045803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045803/BDB045803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103636 IC50 >5000 nM Low DOI: 10.1016/j.bmc.2018.10.033
PMID: 30429097 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103636 EC50 3000 nM Low DOI: 10.1007/s00044-010-9428-9 1