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US11274090, Example 73 Isomer 2

E3L024252
Internal ID: BDB024252
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024252/BDB024252.sdf
Basic Properties
Compound ID
E3L024252
Internal ID
BDB024252
Molecular formula
C25H23N7O
Molecular weight
437.507000
Exact mass
437.196408
XLogP
3.3545
TPSA
108.5200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
QRDOJSOXSBNBTJ-XMMPIXPASA-N
SMILES
Cc1ncn(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)n1
Aliases
BDBM542239 (preferred) US11274090, Example 73 Isomer 2 (source_name) BDBM542239 (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:BDBM542239 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542239 Open - 10.7270/Q2C53Q11
PubChem CID156293427 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncn(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024252/BDB024252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024252/BDB024252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024252/BDB024252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024252/BDB024252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024252/BDB024252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542239 IC50 197 nM Moderate DOI: 10.7270/Q2C53Q11 1