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US11414384, Example 135 Isomer 1

E3L027064
Internal ID: BDB027064
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027064/BDB027064.sdf
Basic Properties
Compound ID
E3L027064
Internal ID
BDB027064
Molecular formula
C27H27N3O2
Molecular weight
425.532000
Exact mass
425.210327
XLogP
4.6260
TPSA
65.2000
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
BPRYWSQEFYXFOP-VWLOTQADSA-N
SMILES
CN(C)C(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
Aliases
BDBM564475 (preferred) US11414384, Example 135 Isomer 1 (source_name) BDBM564475 (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:BDBM564475 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564475 Open - 10.7270/Q22F7RPF
PubChem CID156134106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)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/BDB027064/BDB027064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027064/BDB027064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027064/BDB027064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027064/BDB027064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027064/BDB027064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564475 IC50 >60000 nM Low DOI: 10.7270/Q22F7RPF 1