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US11274090, Example 27 Isomer 1

E3L024144
Internal ID: BDB024144
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024144/BDB024144.sdf
Basic Properties
Compound ID
E3L024144
Internal ID
BDB024144
Molecular formula
C27H24ClN5O
Molecular weight
469.976000
Exact mass
469.166938
XLogP
5.1243
TPSA
82.7400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 576.00000000 nM
1 activity record(s) imported
InChIKey
SYEHLZPYPNJUOI-SANMLTNESA-N
SMILES
Cn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)cc2Cl)cn1
Aliases
BDBM542128 (preferred) US11274090, Example 27 Isomer 1 (source_name) BDBM542128 (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:BDBM542128 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542128 Open - 10.7270/Q2C53Q11
PubChem CID139426101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)cc2Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024144/BDB024144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024144/BDB024144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024144/BDB024144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024144/BDB024144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024144/BDB024144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542128 IC50 576 nM Moderate DOI: 10.7270/Q2C53Q11 1