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PPARgamma phosphorylation inhibitor 1

E3L061725
Internal ID: BDB061725
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061725/BDB061725.sdf
Basic Properties
Compound ID
E3L061725
Internal ID
BDB061725
Molecular formula
C22H14Cl2N2O4
Molecular weight
441.270000
Exact mass
440.033062
XLogP
5.2421
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 24.00000000 nM
3 activity record(s) imported
InChIKey
IQKNCBUBONVBNJ-UHFFFAOYSA-N
SMILES
O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
Aliases
BDBM50586288 (preferred) PPARgamma phosphorylation inhibitor 1 (source_name) BDBM50586288 (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:BDBM50586288 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586288 Open - 10.1021/acsmedchemlett.1c00715 PMID: 35450368
PubChem CID163201213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061725/BDB061725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061725/BDB061725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061725/BDB061725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061725/BDB061725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061725/BDB061725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586288 IC50 160 nM Moderate DOI: 10.1021/acsmedchemlett.1c00715
PMID: 35450368 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586288 IC50 24 nM High DOI: 10.1021/acsmedchemlett.1c00715
PMID: 35450368 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586288 EC50 >50000 nM Low DOI: 10.1021/acsmedchemlett.1c00715
PMID: 35450368 		1