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US11274090, Example 154-racemic

E3L024450
Internal ID: BDB024450
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024450/BDB024450.sdf
Basic Properties
Compound ID
E3L024450
Internal ID
BDB024450
Molecular formula
C25H27N3O3S
Molecular weight
449.576000
Exact mass
449.177313
XLogP
3.1868
TPSA
92.5000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
ZJNNQBLQTCZIAA-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(CCNC(C(=O)N2CCCc3ccccc32)c2ccccc2)cc1
Aliases
BDBM542442 (preferred) US11274090, Example 154-racemic (source_name) BDBM542442 (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:BDBM542442 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542442 Open - 10.7270/Q2C53Q11
PubChem CID139426194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CCNC(C(=O)N2CCCc3ccccc32)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024450/BDB024450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024450/BDB024450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024450/BDB024450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024450/BDB024450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024450/BDB024450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542442 IC50 >60000 nM Low DOI: 10.7270/Q2C53Q11 1