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BDBM50318486

E3L052430
Internal ID: BDB052430
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052430/BDB052430.sdf
Basic Properties
Compound ID
E3L052430
Internal ID
BDB052430
Molecular formula
C21H2O2
Molecular weight
286.245000
Exact mass
286.005479
XLogP
2.3901
TPSA
29.1300
HBA / HBD
1 / 0
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
EC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
JGTREBIZVOOKHB-UHFFFAOYSA-N
SMILES
[C][C][C][C][C]c1cc([O])c2c(c1)OC([C])([C][C][C]=C([C])[C])[C]=[C]2
Aliases
BDBM50318486 (preferred) BDBM50318486 (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:BDBM50318486 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318486 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]c1cc([O])c2c(c1)OC([C])([C][C][C]=C([C])[C])[C]=[C]2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052430/BDB052430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052430/BDB052430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052430/BDB052430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052430/BDB052430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052430/BDB052430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50318486 EC50 >25000 nM Low DOI: 10.1021/acs.jnatprod.9b01284
PMID: 32315173 		1