< Back to small molecule database

BDBM50541574

E3L059982
Internal ID: BDB059982
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059982/BDB059982.sdf
Basic Properties
Compound ID
E3L059982
Internal ID
BDB059982
Molecular formula
C21O3
Molecular weight
300.228000
Exact mass
299.984744
XLogP
0.9330
TPSA
54.0400
HBA / HBD
2 / 0
Rotatable bonds
9
Heavy atoms / rings
24 / 1
Activity summary
EC50 unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
ITWBWXMIILEZCP-UHFFFAOYSA-N
SMILES
[C][C][C][C][C]C1=[C]C(=O)C([C]/[C]=C(\[C])[C][C][C]=C([C])[C])=C([O])C1=O
Aliases
BDBM50541574 (preferred) BDBM50541574 (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:BDBM50541574 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541574 Open - 10.1021/acs.jnatprod.9b01284 PMID: 32315173
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C][C][C][C]C1=[C]C(=O)C([C]/[C]=C(\[C])[C][C][C]=C([C])[C])=C([O])C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059982/BDB059982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059982/BDB059982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059982/BDB059982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059982/BDB059982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059982/BDB059982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50541574 EC50 4900 nM Low DOI: 10.1021/acs.jnatprod.9b01284
PMID: 32315173 		1