< Back to small molecule database

US11274090, Example 50 Isomer 2

E3L024198
Internal ID: BDB024198
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024198/BDB024198.sdf
Basic Properties
Compound ID
E3L024198
Internal ID
BDB024198
Molecular formula
C26H23N5O
Molecular weight
421.504000
Exact mass
421.190260
XLogP
4.2561
TPSA
82.7400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
PBXXXPSQFDXCGW-RUZDIDTESA-N
SMILES
N#Cc1ccc(CCN[C@@H](C(=O)Nc2ccn(-c3ccccc3)n2)c2ccccc2)cc1
Aliases
BDBM542183 (preferred) US11274090, Example 50 Isomer 2 (source_name) BDBM542183 (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:BDBM542183 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542183 Open - 10.7270/Q2C53Q11
PubChem CID156273079 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(-c3ccccc3)n2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024198/BDB024198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024198/BDB024198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024198/BDB024198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024198/BDB024198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024198/BDB024198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542183 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1