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BDBM50540552

E3L059929
Internal ID: BDB059929
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059929/BDB059929.sdf
Basic Properties
Compound ID
E3L059929
Internal ID
BDB059929
Molecular formula
C30H29N3O5S
Molecular weight
543.645000
Exact mass
543.182792
XLogP
6.3860
TPSA
106.4200
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
YJXJWPIHVCCSOE-QNEJGDQOSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
Aliases
BDBM50540552 (preferred) BDBM50540552 (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:BDBM50540552 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50540552 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540552 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059929/BDB059929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059929/BDB059929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059929/BDB059929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059929/BDB059929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059929/BDB059929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540552 IC50 1200 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50540552 IC50 14000 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1