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BDBM53804

E3L002996
Internal ID: BDB002996
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB002996/BDB002996.sdf
Basic Properties
Compound ID
E3L002996
Internal ID
BDB002996
Molecular formula
C24H12O5
Molecular weight
380.355000
Exact mass
380.068473
XLogP
3.8801
TPSA
80.3400
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1144.00000000 nM
1 activity record(s) imported
InChIKey
LICZRKRQRQJWAW-UHFFFAOYSA-N
SMILES
[O]C(=O)c1ccc([C]Oc2ccccc2[C]=C2C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM53804 (preferred) BDBM53804 (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:BDBM53804 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53804 Open - 10.1016/j.bmcl.2013.09.010 PMID: 24075729
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [O]C(=O)c1ccc([C]Oc2ccccc2[C]=C2C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002996/BDB002996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002996/BDB002996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002996/BDB002996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002996/BDB002996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002996/BDB002996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM53804 IC50 1144 nM Low DOI: 10.1016/j.bmcl.2013.09.010
PMID: 24075729 		1