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BDBM50506368

E3L058242
Internal ID: BDB058242
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058242/BDB058242.sdf
Basic Properties
Compound ID
E3L058242
Internal ID
BDB058242
Molecular formula
C26H28N4O5
Molecular weight
476.533000
Exact mass
476.205970
XLogP
2.9217
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
VDINOEOOUILKFN-YHAMSUFESA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@@H]2C)C1=O
Aliases
BDBM50506368 (preferred) 1-methyl-3-[(5R)-3-[2-[(3S)-3-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea (source_name) BDBM50506368 (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:BDBM50506368 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506368 Open - 10.1021/acs.jmedchem.9b01721 PMID: 31910017
PubChem CID146205188 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)N2Cc3ccccc3CC[C@@H]2C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058242/BDB058242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058242/BDB058242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058242/BDB058242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058242/BDB058242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058242/BDB058242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506368 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1