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BDBM50384984

E3L054715
Internal ID: BDB054715
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054715/BDB054715.sdf
Basic Properties
Compound ID
E3L054715
Internal ID
BDB054715
Molecular formula
C29H26F3NO4S2
Molecular weight
573.658000
Exact mass
573.125535
XLogP
7.9938
TPSA
68.6500
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
MTOXHLXMIDXIFJ-UHFFFAOYSA-N
SMILES
COc1ccc(CC(Sc2ccc(OCC(=O)O)c(C)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
Aliases
BDBM50384984 (preferred) BDBM50384984 (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:BDBM50384984 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50384984 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384984 Open - 10.1016/j.ejmech.2012.03.055 PMID: 22534184
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CC(Sc2ccc(OCC(=O)O)c(C)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054715/BDB054715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054715/BDB054715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054715/BDB054715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054715/BDB054715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054715/BDB054715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50384984 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2012.03.055
PMID: 22534184 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50384984 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2012.03.055
PMID: 22534184 		1