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US11274090, Example 60 Isomer 2

E3L024222
Internal ID: BDB024222
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024222/BDB024222.sdf
Basic Properties
Compound ID
E3L024222
Internal ID
BDB024222
Molecular formula
C28H28N8O
Molecular weight
492.587000
Exact mass
492.238608
XLogP
3.3855
TPSA
111.7600
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
HEDGINLWPSTDGW-HHHXNRCGSA-N
SMILES
Cc1nnc2n1CCN(c1ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2
Aliases
BDBM542209 (preferred) US11274090, Example 60 Isomer 2 (source_name) BDBM542209 (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:BDBM542209 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542209 Open - 10.7270/Q2C53Q11
PubChem CID156273031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2n1CCN(c1ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024222/BDB024222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024222/BDB024222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024222/BDB024222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024222/BDB024222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024222/BDB024222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542209 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1