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US11274090, Example 15 Isomer 3

E3L024122
Internal ID: BDB024122
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024122/BDB024122.sdf
Basic Properties
Compound ID
E3L024122
Internal ID
BDB024122
Molecular formula
C28H26N6O
Molecular weight
462.557000
Exact mass
462.216809
XLogP
4.7918
TPSA
103.5900
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
WEFNYOHMOPVIBQ-XHCCPWGMSA-N
SMILES
Cc1ccc(-c2ccc(NC(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)nn1
Aliases
BDBM542102 (preferred) US11274090, Example 15 Isomer 3 (source_name) BDBM542102 (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:BDBM542102 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542102 Open - 10.7270/Q2C53Q11
PubChem CID164515064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ccc(NC(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024122/BDB024122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024122/BDB024122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024122/BDB024122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024122/BDB024122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024122/BDB024122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542102 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1