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US11274090, Example 10 Isomer 2

E3L024111
Internal ID: BDB024111
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024111/BDB024111.sdf
Basic Properties
Compound ID
E3L024111
Internal ID
BDB024111
Molecular formula
C26H23ClN4O
Molecular weight
442.950000
Exact mass
442.156039
XLogP
5.3091
TPSA
66.9100
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
IYCOVUGLYZEKQQ-RUZDIDTESA-N
SMILES
O=C(Nc1ccc(-c2cccnn2)cc1)[C@H](NCCc1ccc(Cl)cc1)c1ccccc1
Aliases
BDBM542091 (preferred) US11274090, Example 10 Isomer 2 (source_name) BDBM542091 (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:BDBM542091 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542091 Open - 10.7270/Q2C53Q11
PubChem CID156273096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(-c2cccnn2)cc1)[C@H](NCCc1ccc(Cl)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024111/BDB024111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024111/BDB024111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024111/BDB024111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024111/BDB024111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024111/BDB024111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542091 IC50 580 nM Moderate DOI: 10.7270/Q2C53Q11 1