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BDBM50373026

E3L054343
Internal ID: BDB054343
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054343/BDB054343.sdf
Basic Properties
Compound ID
E3L054343
Internal ID
BDB054343
Molecular formula
C23H31NO5
Molecular weight
401.503000
Exact mass
401.220223
XLogP
4.8528
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
YXRNZNYFVDQXRS-QRTMHTFLSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](CC(C)C)(C(=O)O)OC1
Aliases
BDBM50373026 (preferred) BDBM50373026 (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:BDBM50373026 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50373026 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373026 Open - 10.1016/j.bmcl.2008.01.086 PMID: 18280733
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCCC[C@H]1CO[C@@](CC(C)C)(C(=O)O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054343/BDB054343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054343/BDB054343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054343/BDB054343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054343/BDB054343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054343/BDB054343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373026 EC50 30 nM High DOI: 10.1016/j.bmcl.2008.01.086
PMID: 18280733 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50373026 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2008.01.086
PMID: 18280733 		1