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US11414384, Example 137 Isomer 2

E3L027069
Internal ID: BDB027069
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027069/BDB027069.sdf
Basic Properties
Compound ID
E3L027069
Internal ID
BDB027069
Molecular formula
C28H29N3O2
Molecular weight
439.559000
Exact mass
439.225977
XLogP
4.5549
TPSA
65.2000
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
KAVMBIMWULFHFZ-HHHXNRCGSA-N
SMILES
CN(C)C(=O)Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
Aliases
BDBM564484 (preferred) US11414384, Example 137 Isomer 2 (source_name) BDBM564484 (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:BDBM564484 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564484 Open - 10.7270/Q22F7RPF
PubChem CID156114829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)Cc1ccc(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/BDB027069/BDB027069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027069/BDB027069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027069/BDB027069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027069/BDB027069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027069/BDB027069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564484 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1