< Back to small molecule database

US11274090, Example 76 Isomer 1

E3L024257
Internal ID: BDB024257
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024257/BDB024257.sdf
Basic Properties
Compound ID
E3L024257
Internal ID
BDB024257
Molecular formula
C27H28N6O2
Molecular weight
468.561000
Exact mass
468.227374
XLogP
3.7273
TPSA
101.3600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
KQSIKVXAFIVYTE-VWLOTQADSA-N
SMILES
CCN1CCN(c2ccc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)C1=O
Aliases
BDBM542244 (preferred) US11274090, Example 76 Isomer 1 (source_name) BDBM542244 (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:BDBM542244 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542244 Open - 10.7270/Q2C53Q11
PubChem CID139426124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2ccc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024257/BDB024257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024257/BDB024257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024257/BDB024257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024257/BDB024257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024257/BDB024257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542244 IC50 88 nM High DOI: 10.7270/Q2C53Q11 1