< Back to small molecule database

BDBM50595940

E3L062259
Internal ID: BDB062259
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062259/BDB062259.sdf
Basic Properties
Compound ID
E3L062259
Internal ID
BDB062259
Molecular formula
C23H17ClF3N3O3
Molecular weight
475.854000
Exact mass
475.091054
XLogP
6.3435
TPSA
82.3600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
ZOLJOOYIWDJCHA-UHFFFAOYSA-N
SMILES
CN(Cc1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1cc[nH]c1)c1ccc(C(=O)O)cc1
Aliases
BDBM50595940 (preferred) 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methyl-methylamino]benzoic acid (source_name) BDBM50595940 (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:BDBM50595940 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595940 Open - 10.7270/Q2W66QS1 PMID: 34008974
PubChem CID168288607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1cc[nH]c1)c1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062259/BDB062259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062259/BDB062259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062259/BDB062259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062259/BDB062259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062259/BDB062259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595940 IC50 >100000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595940 EC50 >100000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1