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US11274090, Example 24 Isomer 1

E3L024138
Internal ID: BDB024138
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024138/BDB024138.sdf
Basic Properties
Compound ID
E3L024138
Internal ID
BDB024138
Molecular formula
C28H27N5O2
Molecular weight
465.557000
Exact mass
465.216475
XLogP
4.4795
TPSA
91.9700
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
MXRSOIOJIZKLCC-MHZLTWQESA-N
SMILES
COc1cc(-c2cnn(C)c2)ccc1NC(=O)[C@@H](NCCc1ccc(C#N)cc1)c1ccccc1
Aliases
BDBM542122 (preferred) US11274090, Example 24 Isomer 1 (source_name) BDBM542122 (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:BDBM542122 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542122 Open - 10.7270/Q2C53Q11
PubChem CID139426282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cnn(C)c2)ccc1NC(=O)[C@@H](NCCc1ccc(C#N)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024138/BDB024138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024138/BDB024138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024138/BDB024138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024138/BDB024138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024138/BDB024138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542122 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1