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US11274090, Example 127 Isomer 4

E3L024391
Internal ID: BDB024391
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024391/BDB024391.sdf
Basic Properties
Compound ID
E3L024391
Internal ID
BDB024391
Molecular formula
C25H26N8O
Molecular weight
454.538000
Exact mass
454.222957
XLogP
3.1604
TPSA
113.4500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
IUGQSVIYASCYQD-OSPHWJPCSA-N
SMILES
C[C@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1cnn(C)c1)c1ccc(C#N)cc1
Aliases
BDBM542379 (preferred) US11274090, Example 127 Isomer 4 (source_name) BDBM542379 (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:BDBM542379 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542379 Open - 10.7270/Q2C53Q11
PubChem CID139426009 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)cn1)c1cnn(C)c1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024391/BDB024391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024391/BDB024391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024391/BDB024391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024391/BDB024391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024391/BDB024391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542379 IC50 22 nM High DOI: 10.7270/Q2C53Q11 1