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BDBM50346507

E3L053328
Internal ID: BDB053328
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053328/BDB053328.sdf
Basic Properties
Compound ID
E3L053328
Internal ID
BDB053328
Molecular formula
C27H33NO6
Molecular weight
467.562000
Exact mass
467.230788
XLogP
5.1594
TPSA
104.9200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
WQTORKHEYYNDIO-LBZQVFOQSA-N
SMILES
CCCc1cc([C@H]2CC[C@H](O)CC2)ccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1
Aliases
BDBM50346507 (preferred) BDBM50346507 (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:BDBM50346507 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346507 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc([C@H]2CC[C@H](O)CC2)ccc1OCCCOc1cccc(-c2oc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053328/BDB053328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053328/BDB053328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053328/BDB053328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053328/BDB053328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053328/BDB053328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346507 IC50 180 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1