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US11274090, Example 82 Isomer 1

E3L024269
Internal ID: BDB024269
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024269/BDB024269.sdf
Basic Properties
Compound ID
E3L024269
Internal ID
BDB024269
Molecular formula
C28H27N5O
Molecular weight
449.558000
Exact mass
449.221560
XLogP
5.0319
TPSA
82.7400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
KVTFERYTBOBMTD-CCLHPLFOSA-N
SMILES
C[C@@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(C#N)cc1
Aliases
BDBM542256 (preferred) US11274090, Example 82 Isomer 1 (source_name) BDBM542256 (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:BDBM542256 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542256 Open - 10.7270/Q2C53Q11
PubChem CID156293831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cc1)c1ccccc1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024269/BDB024269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024269/BDB024269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024269/BDB024269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024269/BDB024269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024269/BDB024269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542256 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1