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US11274090, Example 64 Isomer 2

E3L024234
Internal ID: BDB024234
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024234/BDB024234.sdf
Basic Properties
Compound ID
E3L024234
Internal ID
BDB024234
Molecular formula
C32H38N6O2
Molecular weight
538.696000
Exact mass
538.305624
XLogP
4.5502
TPSA
101.3600
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 568.00000000 nM
1 activity record(s) imported
InChIKey
NNYGPALKDBXNEI-SSEXGKCCSA-N
SMILES
CCN(CC)C(=O)C1CCN(c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)CC1
Aliases
BDBM542221 (preferred) US11274090, Example 64 Isomer 2 (source_name) BDBM542221 (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:BDBM542221 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542221 Open - 10.7270/Q2C53Q11
PubChem CID156273048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)C1CCN(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/BDB024234/BDB024234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024234/BDB024234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024234/BDB024234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024234/BDB024234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024234/BDB024234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542221 IC50 568 nM Moderate DOI: 10.7270/Q2C53Q11 1