< Back to small molecule database

US11274090, Example 34 Isomer 1

E3L024161
Internal ID: BDB024161
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024161/BDB024161.sdf
Basic Properties
Compound ID
E3L024161
Internal ID
BDB024161
Molecular formula
C28H24N4O
Molecular weight
432.527000
Exact mass
432.195011
XLogP
5.1324
TPSA
77.8100
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
XEACNVOSUQCZTN-MHZLTWQESA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)Nc2ccc(-c3ccccc3)cn2)c2ccccc2)cc1
Aliases
BDBM542146 (preferred) US11274090, Example 34 Isomer 1 (source_name) BDBM542146 (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:BDBM542146 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542146 Open - 10.7270/Q2C53Q11
PubChem CID139426400 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(-c3ccccc3)cn2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024161/BDB024161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024161/BDB024161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024161/BDB024161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024161/BDB024161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024161/BDB024161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542146 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1