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US11414384, Example 81 Isomer 2

E3L026957
Internal ID: BDB026957
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026957/BDB026957.sdf
Basic Properties
Compound ID
E3L026957
Internal ID
BDB026957
Molecular formula
C29H24FN3O
Molecular weight
449.529000
Exact mass
449.190341
XLogP
6.1253
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1150.00000000 nM
1 activity record(s) imported
InChIKey
AYJUQOHHSWWGPU-NDEPHWFRSA-N
SMILES
O=C(c1c[nH]c2cc(-c3cccnc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1
Aliases
BDBM564189 (preferred) US11414384, Example 81 Isomer 2 (source_name) BDBM564189 (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:BDBM564189 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564189 Open - 10.7270/Q22F7RPF
PubChem CID139423115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2cc(-c3cccnc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026957/BDB026957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026957/BDB026957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026957/BDB026957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026957/BDB026957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026957/BDB026957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564189 IC50 1150 nM Low DOI: 10.7270/Q22F7RPF 1