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BDBM50242877

E3L049552
Internal ID: BDB049552
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049552/BDB049552.sdf
Basic Properties
Compound ID
E3L049552
Internal ID
BDB049552
Molecular formula
C27H12Br2N3O3
Molecular weight
586.219000
Exact mass
583.924540
XLogP
5.8016
TPSA
79.3200
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
JETRADJJOUEKSO-UHFFFAOYSA-N
SMILES
[C][C]([N]C([C])=O)c1nc(-c2ccc(O[C][C]=C(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)no1
Aliases
BDBM50242877 (preferred) BDBM50242877 (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:BDBM50242877 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242877 Open - 10.1016/j.bmcl.2017.05.037 PMID: 28539218
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]([N]C([C])=O)c1nc(-c2ccc(O[C][C]=C(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049552/BDB049552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049552/BDB049552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049552/BDB049552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049552/BDB049552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049552/BDB049552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50242877 EC50 880 nM Moderate DOI: 10.1016/j.bmcl.2017.05.037
PMID: 28539218 		1