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US11414384, Example 14 Isomer 2

E3L026821
Internal ID: BDB026821
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026821/BDB026821.sdf
Basic Properties
Compound ID
E3L026821
Internal ID
BDB026821
Molecular formula
C24H22ClN3O3S
Molecular weight
467.978000
Exact mass
467.107040
XLogP
4.2250
TPSA
105.0500
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 47400.00000000 nM
1 activity record(s) imported
InChIKey
XYWRHKJCZKSWOU-QHCPKHFHSA-N
SMILES
NS(=O)(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3ccc(Cl)cc23)c2ccccc2)cc1
Aliases
BDBM563732 (preferred) US11414384, Example 14 Isomer 2 (source_name) BDBM563732 (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:BDBM563732 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563732 Open - 10.7270/Q22F7RPF
PubChem CID156133794 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]c3ccc(Cl)cc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026821/BDB026821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026821/BDB026821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026821/BDB026821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026821/BDB026821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026821/BDB026821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563732 IC50 47400 nM Low DOI: 10.7270/Q22F7RPF 1