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BDBM50267989

E3L050423
Internal ID: BDB050423
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050423/BDB050423.sdf
Basic Properties
Compound ID
E3L050423
Internal ID
BDB050423
Molecular formula
C28H22ClF3N2O6
Molecular weight
574.939000
Exact mass
574.111849
XLogP
7.2187
TPSA
95.9500
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
SCDKVHCGNOYKFK-HNNXBMFYSA-N
SMILES
COc1ccc2c(-c3c(C)n(Cc4cc(O[C@@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1
Aliases
BDBM50267989 (preferred) (2S)-2-(4-chloro-3-((3-(6-methoxybenzo[d]isoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50267989 (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:BDBM50267989 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50267989 Open - 10.1021/jm900097m PMID: 19507861
PubChem CID44582932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(-c3c(C)n(Cc4cc(O[C@@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050423/BDB050423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050423/BDB050423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050423/BDB050423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050423/BDB050423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050423/BDB050423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267989 IC50 2 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50267989 EC50 3 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1