< Back to small molecule database

US11414384, Example 132 Isomer 1

E3L027058
Internal ID: BDB027058
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027058/BDB027058.sdf
Basic Properties
Compound ID
E3L027058
Internal ID
BDB027058
Molecular formula
C25H22N2O3
Molecular weight
398.462000
Exact mass
398.163043
XLogP
4.6224
TPSA
82.1900
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1830.00000000 nM
1 activity record(s) imported
InChIKey
HXHMRYUSFNGAPA-QHCPKHFHSA-N
SMILES
O=C(O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
Aliases
BDBM564456 (preferred) US11414384, Example 132 Isomer 1 (source_name) BDBM564456 (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:BDBM564456 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564456 Open - 10.7270/Q22F7RPF
PubChem CID156133904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027058/BDB027058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027058/BDB027058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027058/BDB027058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027058/BDB027058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027058/BDB027058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564456 IC50 1830 nM Low DOI: 10.7270/Q22F7RPF 1