< Back to small molecule database

BDBM50261703

E3L050227
Internal ID: BDB050227
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050227/BDB050227.sdf
Basic Properties
Compound ID
E3L050227
Internal ID
BDB050227
Molecular formula
C26H29NO6
Molecular weight
451.519000
Exact mass
451.199488
XLogP
4.5862
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 0.08900000 nM
2 activity record(s) imported
InChIKey
KODZUQJJFASRQG-ZVWHWTBFSA-N
SMILES
Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1
Aliases
BDBM50261703 (preferred) BDBM50261703 (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:BDBM50261703 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50261703 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50261703 Open - 10.1016/j.bmc.2008.06.050 PMID: 18625559
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(CCOc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050227/BDB050227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050227/BDB050227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050227/BDB050227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050227/BDB050227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050227/BDB050227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50261703 EC50 0.089 nM Very high DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50261703 EC50 1385 nM Low DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1