< Back to small molecule database

BDBM50557790

E3L060551
Internal ID: BDB060551
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060551/BDB060551.sdf
Basic Properties
Compound ID
E3L060551
Internal ID
BDB060551
Molecular formula
C19H22N2O2
Molecular weight
310.397000
Exact mass
310.168128
XLogP
4.6771
TPSA
47.2800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LQWRSCHPPDJXLC-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc2n1C
Aliases
BDBM50557790 (preferred) BDBM50557790 (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:BDBM50557790 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50557790 Open - 10.1021/acsmedchemlett.1c00100 PMID: 34055231
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc2n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060551/BDB060551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060551/BDB060551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060551/BDB060551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060551/BDB060551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060551/BDB060551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557790 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.1c00100
PMID: 34055231 		1