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BDBM50595939

E3L062258
Internal ID: BDB062258
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062258/BDB062258.sdf
Basic Properties
Compound ID
E3L062258
Internal ID
BDB062258
Molecular formula
C22H14ClF3N2O3S
Molecular weight
478.879000
Exact mass
478.036576
XLogP
6.9994
TPSA
79.1200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 18000.00000000 nM
2 activity record(s) imported
InChIKey
GGFPRYDHONCEPC-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(SCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
Aliases
BDBM50595939 (preferred) 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylsulfanyl]benzoic acid (source_name) BDBM50595939 (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:BDBM50595939 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50595939 Open - 10.7270/Q2W66QS1 PMID: 34008974
PubChem CID168296383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(SCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062258/BDB062258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062258/BDB062258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062258/BDB062258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062258/BDB062258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062258/BDB062258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595939 IC50 >100000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50595939 EC50 18000 nM Low DOI: 10.7270/Q2W66QS1
PMID: 34008974 		1