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BDBM50595948

E3L062267
Internal ID: BDB062267
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062267/BDB062267.sdf
Basic Properties
Compound ID
E3L062267
Internal ID
BDB062267
Molecular formula
C23H16ClF3N2O4
Molecular weight
476.838000
Exact mass
476.075069
XLogP
6.5945
TPSA
88.3500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 790.00000000 nM
2 activity record(s) imported
InChIKey
JDFATUNMJYTOGA-UHFFFAOYSA-N
SMILES
Cc1cc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c[nH]1
Aliases
BDBM50595948 (preferred) 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(5-methyl-1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid (source_name) BDBM50595948 (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:BDBM50595948 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595948 Open - 10.7270/Q2W66QS1 PMID: 34008974
PubChem CID168296008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062267/BDB062267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062267/BDB062267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062267/BDB062267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062267/BDB062267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062267/BDB062267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595948 IC50 19000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595948 EC50 790 nM Moderate DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1