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US11274090, Example 128 Isomer 3

E3L024394
Internal ID: BDB024394
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024394/BDB024394.sdf
Basic Properties
Compound ID
E3L024394
Internal ID
BDB024394
Molecular formula
C25H24F2N8O
Molecular weight
490.518000
Exact mass
490.204114
XLogP
4.0185
TPSA
113.4500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
HSURLDJLPOJDQT-UHFFFAOYSA-N
SMILES
CC(CNC(C(=O)Nc1ccc(-c2cnn(C(F)F)c2)cn1)c1cnn(C)c1)c1ccc(C#N)cc1
Aliases
BDBM542382 (preferred) US11274090, Example 128 Isomer 3 (source_name) BDBM542382 (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:BDBM542382 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542382 Open - 10.7270/Q2C53Q11
PubChem CID139426281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CNC(C(=O)Nc1ccc(-c2cnn(C(F)F)c2)cn1)c1cnn(C)c1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024394/BDB024394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024394/BDB024394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024394/BDB024394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024394/BDB024394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024394/BDB024394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542382 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1