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US11414384, Example 102 Isomer 2

E3L027001
Internal ID: BDB027001
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027001/BDB027001.sdf
Basic Properties
Compound ID
E3L027001
Internal ID
BDB027001
Molecular formula
C29H26N6O
Molecular weight
474.568000
Exact mass
474.216809
XLogP
4.9238
TPSA
88.0100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 239.00000000 nM
1 activity record(s) imported
InChIKey
OJALLZBPDOMARU-PIIWDFAUSA-N
SMILES
C[C@H](CN[C@@H](C(=O)c1cnn2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(C#N)cc1
Aliases
BDBM564297 (preferred) US11414384, Example 102 Isomer 2 (source_name) BDBM564297 (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:BDBM564297 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564297 Open - 10.7270/Q22F7RPF
PubChem CID156133574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CN[C@@H](C(=O)c1cnn2cc(-c3cnn(C)c3)ccc12)c1ccccc1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027001/BDB027001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027001/BDB027001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027001/BDB027001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027001/BDB027001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027001/BDB027001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564297 IC50 239 nM Moderate DOI: 10.7270/Q22F7RPF 1