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US11274090, Example 42 Isomer 1

E3L024179
Internal ID: BDB024179
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024179/BDB024179.sdf
Basic Properties
Compound ID
E3L024179
Internal ID
BDB024179
Molecular formula
C25H24N4O
Molecular weight
396.494000
Exact mass
396.195011
XLogP
4.3428
TPSA
77.8100
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
UFYZLPXRSZCKAC-DEOSSOPVSA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)Nc2ccc(C3CC3)cn2)c2ccccc2)cc1
Aliases
BDBM542164 (preferred) US11274090, Example 42 Isomer 1 (source_name) BDBM542164 (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:BDBM542164 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542164 Open - 10.7270/Q2C53Q11
PubChem CID164515069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCN[C@H](C(=O)Nc2ccc(C3CC3)cn2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024179/BDB024179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024179/BDB024179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024179/BDB024179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024179/BDB024179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024179/BDB024179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542164 IC50 54 nM High DOI: 10.7270/Q2C53Q11 1