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BDBM50109553

E3L045954
Internal ID: BDB045954
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045954/BDB045954.sdf
Basic Properties
Compound ID
E3L045954
Internal ID
BDB045954
Molecular formula
C27H12O6
Molecular weight
432.387000
Exact mass
432.063388
XLogP
4.3687
TPSA
73.8900
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
KMKWUWMIJOYNIE-UHFFFAOYSA-N
SMILES
[C][C]O[C]([C]c1ccc(O[C][C]=C2c3ccccc3O[C]Oc3ccccc32)cc1)C([O])=O
Aliases
BDBM50109553 (preferred) BDBM50109553 (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:BDBM50109553 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109553 Open - 10.1021/jm010964g PMID: 11831892
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]O[C]([C]c1ccc(O[C][C]=C2c3ccccc3O[C]Oc3ccccc32)cc1)C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045954/BDB045954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045954/BDB045954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045954/BDB045954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045954/BDB045954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045954/BDB045954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50109553 EC50 3400 nM Low DOI: 10.1021/jm010964g
PMID: 11831892 		1