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BDBM50557789

E3L060550
Internal ID: BDB060550
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060550/BDB060550.sdf
Basic Properties
Compound ID
E3L060550
Internal ID
BDB060550
Molecular formula
C24H24N2O2
Molecular weight
372.468000
Exact mass
372.183778
XLogP
6.0357
TPSA
47.2800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
BJNXJEAIZGYIIW-UHFFFAOYSA-N
SMILES
Cn1c(-c2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
Aliases
BDBM50557789 (preferred) 2-Tert-butyl-4-(3-methyl-2-phenylbenzimidazol-5-yl)oxyphenol (source_name) BDBM50557789 (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:BDBM50557789 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50557789 Open - 10.1021/acsmedchemlett.1c00100 PMID: 34055231
PubChem CID162671750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060550/BDB060550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060550/BDB060550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060550/BDB060550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060550/BDB060550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060550/BDB060550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557789 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.1c00100
PMID: 34055231 		1