< Back to small molecule database

BDBM50579790

E3L061309
Internal ID: BDB061309
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB061309/BDB061309.sdf
Basic Properties
Compound ID
E3L061309
Internal ID
BDB061309
Molecular formula
C23H20N2O5
Molecular weight
404.422000
Exact mass
404.137222
XLogP
4.2304
TPSA
91.0600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IOGDCCAIPMFDBX-UHFFFAOYSA-N
SMILES
Cc1ccc(N2C(=O)CN(Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1C
Aliases
BDBM50579790 (preferred) 3-[5-[[3-(3,4-Dimethylphenyl)-2,4-dioxoimidazolidin-1-yl]methyl]furan-2-yl]benzoic acid (source_name) BDBM50579790 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50579790 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579790 Open - 10.1016/j.bmcl.2021.128358 PMID: 34534674
PubChem CID166633318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N2C(=O)CN(Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061309/BDB061309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061309/BDB061309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061309/BDB061309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061309/BDB061309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061309/BDB061309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50579790 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2021.128358
PMID: 34534674 		1