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BDBM50506369

E3L058243
Internal ID: BDB058243
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058243/BDB058243.sdf
Basic Properties
Compound ID
E3L058243
Internal ID
BDB058243
Molecular formula
C25H26N4O5
Molecular weight
462.506000
Exact mass
462.190320
XLogP
2.5332
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
XYQPTQQRAHAYDT-RUZDIDTESA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCc3ccccc3C2)C1=O
Aliases
BDBM50506369 (preferred) 1-[(5R)-2,4-dioxo-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]spiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (source_name) BDBM50506369 (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:BDBM50506369 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506369 Open - 10.1021/acs.jmedchem.9b01721 PMID: 31910017
PubChem CID155518500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2CCCc3ccccc3C2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058243/BDB058243.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058243/BDB058243.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058243/BDB058243.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058243/BDB058243.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058243/BDB058243.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506369 IC50 >500 nM Uncertain DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1