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US11274090, Example 135 Isomer 2

E3L024409
Internal ID: BDB024409
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024409/BDB024409.sdf
Basic Properties
Compound ID
E3L024409
Internal ID
BDB024409
Molecular formula
C29H31FN6O2
Molecular weight
514.605000
Exact mass
514.249252
XLogP
3.8340
TPSA
101.3600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 9.30000000 nM
1 activity record(s) imported
InChIKey
QWAWGAHBJXOAPI-PIIWDFAUSA-N
SMILES
CC(=O)N1CCN(c2ccc(NC(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3cccc(F)c3)nc2)CC1
Aliases
BDBM542397 (preferred) US11274090, Example 135 Isomer 2 (source_name) BDBM542397 (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:BDBM542397 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542397 Open - 10.7270/Q2C53Q11
PubChem CID156293352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(NC(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3cccc(F)c3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024409/BDB024409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024409/BDB024409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024409/BDB024409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024409/BDB024409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024409/BDB024409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542397 IC50 9.3 nM Very high DOI: 10.7270/Q2C53Q11 1