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BDBM50084041

E3L045511
Internal ID: BDB045511
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045511/BDB045511.sdf
Basic Properties
Compound ID
E3L045511
Internal ID
BDB045511
Molecular formula
C21H7O4
Molecular weight
323.283000
Exact mass
323.034434
XLogP
3.8634
TPSA
59.3400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 176.00000000 nM
2 activity record(s) imported
InChIKey
PPOVUKQQRNZQQN-UHFFFAOYSA-N
SMILES
[C]Oc1cc2oc(-c3ccc([O])cc3)cc(=O)c2cc1[C][C]=C([C])[C]
Aliases
BDBM50084041 (preferred) BDBM50084041 (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:BDBM50084041 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50084041 Open - 10.1016/j.bmcl.2015.04.029 PMID: 25978962
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1cc2oc(-c3ccc([O])cc3)cc(=O)c2cc1[C][C]=C([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045511/BDB045511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045511/BDB045511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045511/BDB045511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045511/BDB045511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045511/BDB045511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50084041 IC50 489 nM Moderate DOI: 10.1016/j.bmcl.2015.04.029
PMID: 25978962 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50084041 Ki 176 nM Moderate DOI: 10.1016/j.bmcl.2015.04.029
PMID: 25978962 		1