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US11414384, Example 7 Isomer 2

E3L026807
Internal ID: BDB026807
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026807/BDB026807.sdf
Basic Properties
Compound ID
E3L026807
Internal ID
BDB026807
Molecular formula
C25H24N2O2
Molecular weight
384.479000
Exact mass
384.183778
XLogP
4.9328
TPSA
54.1200
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5140.00000000 nM
1 activity record(s) imported
InChIKey
QXQZSUNJIHWFRF-XMMPIXPASA-N
SMILES
COc1cccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
Aliases
BDBM563704 (preferred) US11414384, Example 7 Isomer 2 (source_name) BDBM563704 (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:BDBM563704 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563704 Open - 10.7270/Q22F7RPF
PubChem CID156114950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026807/BDB026807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026807/BDB026807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026807/BDB026807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026807/BDB026807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026807/BDB026807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563704 IC50 5140 nM Low DOI: 10.7270/Q22F7RPF 1