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US11274090, Example 113 Isomer 1

E3L024357
Internal ID: BDB024357
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024357/BDB024357.sdf
Basic Properties
Compound ID
E3L024357
Internal ID
BDB024357
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 1800.00000000 nM
1 activity record(s) imported
InChIKey
NHKFLKASNXUHCJ-UZTOHYMASA-N
SMILES
Cc1nn(C)cc1-c1ccc(NC(=O)[C@H](NC[C@H](C)c2ccc(C#N)cc2)c2ccccc2)nc1
Aliases
BDBM542345 (preferred) US11274090, Example 113 Isomer 1 (source_name) BDBM542345 (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:BDBM542345 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542345 Open - 10.7270/Q2C53Q11
PubChem CID164515088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1ccc(NC(=O)[C@H](NC[C@H](C)c2ccc(C#N)cc2)c2ccccc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024357/BDB024357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024357/BDB024357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024357/BDB024357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024357/BDB024357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024357/BDB024357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542345 IC50 1800 nM Low DOI: 10.7270/Q2C53Q11 1