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BDBM50540554

E3L059931
Internal ID: BDB059931
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059931/BDB059931.sdf
Basic Properties
Compound ID
E3L059931
Internal ID
BDB059931
Molecular formula
C31H31N3O6S
Molecular weight
573.671000
Exact mass
573.193357
XLogP
6.3946
TPSA
115.6500
HBA / HBD
8 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
MGNSDVFSJZDIAC-ULIFNZDWSA-N
SMILES
COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
Aliases
BDBM50540554 (preferred) BDBM50540554 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50540554 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540554 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059931/BDB059931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059931/BDB059931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059931/BDB059931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059931/BDB059931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059931/BDB059931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540554 IC50 330 nM Moderate DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1