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BDBM50137104

E3L046491
Internal ID: BDB046491
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046491/BDB046491.sdf
Basic Properties
Compound ID
E3L046491
Internal ID
BDB046491
Molecular formula
C31H12N3O7
Molecular weight
538.451000
Exact mass
538.067525
XLogP
3.1776
TPSA
119.5700
HBA / HBD
8 / 0
Rotatable bonds
14
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 59100.00000000 nM
1 activity record(s) imported
InChIKey
VFDRSQUCRXSCQC-UHFFFAOYSA-N
SMILES
[C]Oc1ccc([C]O[C][C]N([C][C]O[C]c2ccc(O[C])cc2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1
Aliases
BDBM50137104 (preferred) BDBM50137104 (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:BDBM50137104 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137104 Open - 10.1016/j.ejmech.2015.11.030 PMID: 26708109
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1ccc([C]O[C][C]N([C][C]O[C]c2ccc(O[C])cc2)c2ccc([C]=C3C(=O)[N]C(=O)[N]C3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046491/BDB046491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046491/BDB046491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046491/BDB046491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046491/BDB046491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046491/BDB046491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50137104 IC50 59100 nM Low DOI: 10.1016/j.ejmech.2015.11.030
PMID: 26708109 		1