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BDBM50506364

E3L058238
Internal ID: BDB058238
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB058238/BDB058238.sdf
Basic Properties
Compound ID
E3L058238
Internal ID
BDB058238
Molecular formula
C28H32N4O5
Molecular weight
504.587000
Exact mass
504.237270
XLogP
3.7019
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
IDOMLNQOKJRZNQ-SKCUWOTOSA-N
SMILES
CCC[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC)ccc32)C1=O
Aliases
BDBM50506364 (preferred) 1-[(5R)-2,4-dioxo-3-[2-oxo-2-[(3R)-3-propyl-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) BDBM50506364 (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:BDBM50506364 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506364 Open - 10.1021/acs.jmedchem.9b01721 PMID: 31910017
PubChem CID146205061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@@H]1CCc2ccccc2CN1C(=O)CN1C(=O)O[C@@]2(CCc3cc(NC(=O)NC)ccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058238/BDB058238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058238/BDB058238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058238/BDB058238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058238/BDB058238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058238/BDB058238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50506364 IC50 4 nM Very high DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1