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US11414384, Example 33 Isomer 1

E3L026859
Internal ID: BDB026859
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026859/BDB026859.sdf
Basic Properties
Compound ID
E3L026859
Internal ID
BDB026859
Molecular formula
C23H22N4O3S
Molecular weight
434.521000
Exact mass
434.141262
XLogP
2.9666
TPSA
117.9400
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
JJWQEKKEEBKVIT-NRFANRHFSA-N
SMILES
NS(=O)(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3ncccc23)c2ccccc2)cc1
Aliases
BDBM563828 (preferred) US11414384, Example 33 Isomer 1 (source_name) BDBM563828 (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:BDBM563828 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563828 Open - 10.7270/Q22F7RPF
PubChem CID139422856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3ncccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026859/BDB026859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026859/BDB026859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026859/BDB026859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026859/BDB026859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026859/BDB026859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563828 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1