< Back to small molecule database

BDBM50267990

E3L050424
Internal ID: BDB050424
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050424/BDB050424.sdf
Basic Properties
Compound ID
E3L050424
Internal ID
BDB050424
Molecular formula
C26H20Cl2F3NO5
Molecular weight
554.348000
Exact mass
553.067063
XLogP
7.8476
TPSA
69.9200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
OXVFVRNUVQWEPS-HNNXBMFYSA-N
SMILES
Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1
Aliases
BDBM50267990 (preferred) (S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50267990 (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:BDBM50267990 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267990 Open - 10.1021/jm900097m PMID: 19507861
PubChem CID24849963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1ccc(Cl)c(O[C@@H](C)C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050424/BDB050424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050424/BDB050424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050424/BDB050424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050424/BDB050424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050424/BDB050424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267990 IC50 1 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267990 EC50 3 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1