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Mls000737281

E3L060958
Internal ID: BDB060958
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060958/BDB060958.sdf
Basic Properties
Compound ID
E3L060958
Internal ID
BDB060958
Molecular formula
C16H13NO4
Molecular weight
283.283000
Exact mass
283.084458
XLogP
2.8722
TPSA
61.5600
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
ASSFUYQPLYOOJK-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(=O)cc(-c3cccnc3)oc2c1
Aliases
BDBM50572153 (preferred) Mls000737281 (source_name) BDBM50572153 (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:BDBM50572153 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572153 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID242587 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)cc(-c3cccnc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060958/BDB060958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060958/BDB060958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060958/BDB060958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060958/BDB060958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060958/BDB060958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572153 IC50 1100 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1