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US11414384, Example 37 Isomer 2

E3L026868
Internal ID: BDB026868
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026868/BDB026868.sdf
Basic Properties
Compound ID
E3L026868
Internal ID
BDB026868
Molecular formula
C25H22N4O
Molecular weight
394.478000
Exact mass
394.179361
XLogP
4.7314
TPSA
62.7100
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
ZAIFSJNJFAFBFK-DEOSSOPVSA-N
SMILES
O=C(c1c[nH]c2ccccc12)[C@@H](NCCn1cnc2ccccc21)c1ccccc1
Aliases
BDBM563845 (preferred) US11414384, Example 37 Isomer 2 (source_name) BDBM563845 (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:BDBM563845 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563845 Open - 10.7270/Q22F7RPF
PubChem CID139422853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2ccccc12)[C@@H](NCCn1cnc2ccccc21)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026868/BDB026868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026868/BDB026868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026868/BDB026868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026868/BDB026868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026868/BDB026868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563845 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1