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BDBM50540557

E3L059934
Internal ID: BDB059934
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059934/BDB059934.sdf
Basic Properties
Compound ID
E3L059934
Internal ID
BDB059934
Molecular formula
C32H32N4O6S
Molecular weight
600.697000
Exact mass
600.204256
XLogP
6.3444
TPSA
135.5200
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
QSOVKRBRSJUMNE-XAHDOWKMSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
Aliases
BDBM50540557 (preferred) BDBM50540557 (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:BDBM50540557 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540557 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(=O)Nc1ccc(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/BDB059934/BDB059934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059934/BDB059934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059934/BDB059934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059934/BDB059934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059934/BDB059934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540557 IC50 1500 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1