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US11274090, Example 56 Isomer 1

E3L024213
Internal ID: BDB024213
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024213/BDB024213.sdf
Basic Properties
Compound ID
E3L024213
Internal ID
BDB024213
Molecular formula
C25H23N7O
Molecular weight
437.507000
Exact mass
437.196408
XLogP
3.2609
TPSA
108.5200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 416.00000000 nM
1 activity record(s) imported
InChIKey
BNJIGTSAPAJMFC-DEOSSOPVSA-N
SMILES
Cn1cc(-c2cnc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
Aliases
BDBM542198 (preferred) US11274090, Example 56 Isomer 1 (source_name) BDBM542198 (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:BDBM542198 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542198 Open - 10.7270/Q2C53Q11
PubChem CID139425982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024213/BDB024213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024213/BDB024213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024213/BDB024213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024213/BDB024213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024213/BDB024213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542198 IC50 416 nM Moderate DOI: 10.7270/Q2C53Q11 1