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US11414384, Example 54 Isomer 1

E3L026896
Internal ID: BDB026896
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026896/BDB026896.sdf
Basic Properties
Compound ID
E3L026896
Internal ID
BDB026896
Molecular formula
C26H28N4O2
Molecular weight
428.536000
Exact mass
428.221226
XLogP
4.3775
TPSA
79.0400
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
AXHBSSFQXLDARO-RUZDIDTESA-N
SMILES
COCCNc1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cn1
Aliases
BDBM563949 (preferred) US11414384, Example 54 Isomer 1 (source_name) BDBM563949 (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:BDBM563949 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563949 Open - 10.7270/Q22F7RPF
PubChem CID156114957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNc1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026896/BDB026896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026896/BDB026896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026896/BDB026896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026896/BDB026896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026896/BDB026896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563949 IC50 >30000 nM Low DOI: 10.7270/Q22F7RPF 1