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US11274090, Example 68 Isomer 2

E3L024242
Internal ID: BDB024242
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024242/BDB024242.sdf
Basic Properties
Compound ID
E3L024242
Internal ID
BDB024242
Molecular formula
C27H30N6O3S
Molecular weight
518.643000
Exact mass
518.210010
XLogP
2.5470
TPSA
118.4300
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
OUJAWXZCVGEWJJ-AREMUKBSSA-N
SMILES
CS(=O)(=O)N1CCN(c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)CC1
Aliases
BDBM542229 (preferred) US11274090, Example 68 Isomer 2 (source_name) BDBM542229 (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:BDBM542229 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542229 Open - 10.7270/Q2C53Q11
PubChem CID156273098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCN(c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024242/BDB024242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024242/BDB024242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024242/BDB024242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024242/BDB024242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024242/BDB024242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542229 IC50 70 nM High DOI: 10.7270/Q2C53Q11 1