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BDBM50557786

E3L060548
Internal ID: BDB060548
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060548/BDB060548.sdf
Basic Properties
Compound ID
E3L060548
Internal ID
BDB060548
Molecular formula
C29H29N3O5S
Molecular weight
531.634000
Exact mass
531.182792
XLogP
5.8418
TPSA
102.6800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 0.41000000 nM
1 activity record(s) imported
InChIKey
BSKLWHSTAUOABL-UHFFFAOYSA-N
SMILES
Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
Aliases
BDBM50557786 (preferred) 5-[[4-[[6-(3-Tert-butyl-4-hydroxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50557786 (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:BDBM50557786 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50557786 Open - 10.1021/acsmedchemlett.1c00100 PMID: 34055231
PubChem CID86758441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)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/BDB060548/BDB060548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060548/BDB060548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060548/BDB060548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060548/BDB060548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060548/BDB060548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557786 EC50 0.41 nM Very high DOI: 10.1021/acsmedchemlett.1c00100
PMID: 34055231 		1