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BDBM161200

E3L007154
Internal ID: BDB007154
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007154/BDB007154.sdf
Basic Properties
Compound ID
E3L007154
Internal ID
BDB007154
Molecular formula
C30H29F3N2O4
Molecular weight
538.566000
Exact mass
538.207942
XLogP
6.6681
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 213.00000000 nM
1 activity record(s) imported
InChIKey
UJDJWVXKMUZQKW-ICSRJNTNSA-N
SMILES
Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)cc12
Aliases
BDBM161200 (preferred) (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (source_name) BDBM161200 (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:BDBM161200 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161200 Open - 10.7270/Q2FT8JSW
PubChem CID71109847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(F)(F)F)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007154/BDB007154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007154/BDB007154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007154/BDB007154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007154/BDB007154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007154/BDB007154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161200 IC50 213 nM Moderate DOI: 10.7270/Q2FT8JSW 1