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US11274090, Example 39 Isomer 4

E3L024174
Internal ID: BDB024174
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024174/BDB024174.sdf
Basic Properties
Compound ID
E3L024174
Internal ID
BDB024174
Molecular formula
C28H28N6O
Molecular weight
464.573000
Exact mass
464.232460
XLogP
4.7353
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 304.00000000 nM
1 activity record(s) imported
InChIKey
MEKDPBHMEVKCQE-WINIVTDRSA-N
SMILES
Cc1nc(NC(=O)[C@@H](NC[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)ccc1-c1cnn(C)c1
Aliases
BDBM542159 (preferred) US11274090, Example 39 Isomer 4 (source_name) BDBM542159 (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:BDBM542159 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542159 Open - 10.7270/Q2C53Q11
PubChem CID139426402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NC(=O)[C@@H](NC[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)ccc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024174/BDB024174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024174/BDB024174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024174/BDB024174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024174/BDB024174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024174/BDB024174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542159 IC50 304 nM Moderate DOI: 10.7270/Q2C53Q11 1