< Back to small molecule database

US11274090, Example 152 Isomer 1

E3L024447
Internal ID: BDB024447
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024447/BDB024447.sdf
Basic Properties
Compound ID
E3L024447
Internal ID
BDB024447
Molecular formula
C29H27N5O
Molecular weight
461.569000
Exact mass
461.221560
XLogP
4.4215
TPSA
73.9500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 966.00000000 nM
1 activity record(s) imported
InChIKey
PLIOUZZJBKYIKV-NDEPHWFRSA-N
SMILES
Cn1cc(-c2ccc3c(c2)CCN3C(=O)[C@@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1
Aliases
BDBM542438 (preferred) US11274090, Example 152 Isomer 1 (source_name) BDBM542438 (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:BDBM542438 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542438 Open - 10.7270/Q2C53Q11
PubChem CID139426153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(c2)CCN3C(=O)[C@@H](NCCc2ccc(C#N)cc2)c2ccccc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024447/BDB024447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024447/BDB024447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024447/BDB024447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024447/BDB024447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024447/BDB024447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542438 IC50 966 nM Moderate DOI: 10.7270/Q2C53Q11 1