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BDBM50580804

E3L061336
Internal ID: BDB061336
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061336/BDB061336.sdf
Basic Properties
Compound ID
E3L061336
Internal ID
BDB061336
Molecular formula
C25H23F3N2O4
Molecular weight
472.463000
Exact mass
472.160992
XLogP
6.9843
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 71.00000000 nM
2 activity record(s) imported
InChIKey
HGIYWDYQSKIFAW-FLWNBWAVSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50580804 (preferred) BDBM50580804 (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:BDBM50580804 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50580804 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50580804 Open - 10.1021/acs.jmedchem.1c00810 PMID: 34213899
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061336/BDB061336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061336/BDB061336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061336/BDB061336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061336/BDB061336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061336/BDB061336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50580804 EC50 71 nM High DOI: 10.1021/acs.jmedchem.1c00810
PMID: 34213899 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50580804 EC50 770 nM Moderate DOI: 10.1021/acs.jmedchem.1c00810
PMID: 34213899 		1