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US11274090, Example 144 Isomer 1

E3L024430
Internal ID: BDB024430
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024430/BDB024430.sdf
Basic Properties
Compound ID
E3L024430
Internal ID
BDB024430
Molecular formula
C23H22N8O
Molecular weight
426.484000
Exact mass
426.191657
XLogP
2.5199
TPSA
113.4500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
SDKDIYYEBIDJAC-QFIPXVFZSA-N
SMILES
Cn1cc(-c2ccc(NC(=O)[C@@H](NCCn3cc(C#N)cn3)c3ccccc3)nc2)cn1
Aliases
BDBM542418 (preferred) US11274090, Example 144 Isomer 1 (source_name) BDBM542418 (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:BDBM542418 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542418 Open - 10.7270/Q2C53Q11
PubChem CID139426089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(NC(=O)[C@@H](NCCn3cc(C#N)cn3)c3ccccc3)nc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024430/BDB024430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024430/BDB024430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024430/BDB024430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024430/BDB024430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024430/BDB024430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542418 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1