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US11274090, Example 30 Isomer 1

E3L024150
Internal ID: BDB024150
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024150/BDB024150.sdf
Basic Properties
Compound ID
E3L024150
Internal ID
BDB024150
Molecular formula
C25H27N5O2
Molecular weight
429.524000
Exact mass
429.216475
XLogP
3.6184
TPSA
91.9700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
WIOUJKREADAXHQ-DEOSSOPVSA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)Nc2ccn(C3CCOCC3)n2)c2ccccc2)cc1
Aliases
BDBM542134 (preferred) US11274090, Example 30 Isomer 1 (source_name) BDBM542134 (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:BDBM542134 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542134 Open - 10.7270/Q2C53Q11
PubChem CID156054429 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)Nc2ccn(C3CCOCC3)n2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024150/BDB024150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024150/BDB024150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024150/BDB024150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024150/BDB024150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024150/BDB024150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542134 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1