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BDBM50580793

E3L061325
Internal ID: BDB061325
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061325/BDB061325.sdf
Basic Properties
Compound ID
E3L061325
Internal ID
BDB061325
Molecular formula
C23H22N2O4
Molecular weight
390.439000
Exact mass
390.157957
XLogP
5.9230
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 3500.00000000 nM
2 activity record(s) imported
InChIKey
GAKQARXXOLKBGC-IZHYLOQSSA-N
SMILES
CC(C)(Oc1ccc(COc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50580793 (preferred) BDBM50580793 (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:BDBM50580793 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50580793 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50580793 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(COc2ccc(/N=N\c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061325/BDB061325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061325/BDB061325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061325/BDB061325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061325/BDB061325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061325/BDB061325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50580793 EC50 3500 nM Low DOI: 10.1021/acs.jmedchem.1c00810
PMID: 34213899 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50580793 EC50 6600 nM Low DOI: 10.1021/acs.jmedchem.1c00810
PMID: 34213899 		1