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BDBM50320885

E3L052545
Internal ID: BDB052545
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052545/BDB052545.sdf
Basic Properties
Compound ID
E3L052545
Internal ID
BDB052545
Molecular formula
C23H16ClNO2S
Molecular weight
405.906000
Exact mass
405.059027
XLogP
6.2435
TPSA
37.3800
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 43600.00000000 nM
1 activity record(s) imported
InChIKey
KNTRBWZBLRDYCS-STZFKDTASA-N
SMILES
O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1Cc1cccc(Cl)c1
Aliases
BDBM50320885 (preferred) 5-Bipheny-4-ylmethylene-3-(3-chloro-benzyl)-thiazolidine-2,4-dione (source_name) BDBM50320885 (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:BDBM50320885 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50320885 Open - 10.1016/j.bmc.2010.04.045 PMID: 20471839
PubChem CID46845963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1Cc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052545/BDB052545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052545/BDB052545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052545/BDB052545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052545/BDB052545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052545/BDB052545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50320885 Ki 43600 nM Low DOI: 10.1016/j.bmc.2010.04.045
PMID: 20471839 		1