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BDBM50595946

E3L062265
Internal ID: BDB062265
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062265/BDB062265.sdf
Basic Properties
Compound ID
E3L062265
Internal ID
BDB062265
Molecular formula
C21H13ClF3N3O4
Molecular weight
463.799000
Exact mass
463.054668
XLogP
5.6811
TPSA
101.2400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 3600.00000000 nM
2 activity record(s) imported
InChIKey
OPIGXBQPAXXYLU-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1
Aliases
BDBM50595946 (preferred) 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid (source_name) BDBM50595946 (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:BDBM50595946 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595946 Open - 10.7270/Q2W66QS1 PMID: 34008974
PubChem CID155920531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cn[nH]c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062265/BDB062265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062265/BDB062265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062265/BDB062265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062265/BDB062265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062265/BDB062265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595946 IC50 79000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595946 EC50 3600 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1