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BDBM50572145

E3L060950
Internal ID: BDB060950
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060950/BDB060950.sdf
Basic Properties
Compound ID
E3L060950
Internal ID
BDB060950
Molecular formula
C27H23ClN2O6
Molecular weight
506.942000
Exact mass
506.124464
XLogP
6.3822
TPSA
95.1200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 8700.00000000 nM
1 activity record(s) imported
InChIKey
OBQXUGIKVLVKAT-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC(=O)Nc2cc(Cl)ccc2OC)c1
Aliases
BDBM50572145 (preferred) 3-(N-(2,5-Dimethoxyphenyl)carbamoyl)2naphthyl N(5chloro2methoxyphenyl)carbamate (source_name) BDBM50572145 (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:BDBM50572145 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572145 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID427011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2OC(=O)Nc2cc(Cl)ccc2OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060950/BDB060950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060950/BDB060950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060950/BDB060950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060950/BDB060950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060950/BDB060950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572145 IC50 8700 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1