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US11274090, Example 115 Isomer 2

E3L024362
Internal ID: BDB024362
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024362/BDB024362.sdf
Basic Properties
Compound ID
E3L024362
Internal ID
BDB024362
Molecular formula
C28H28N6O
Molecular weight
464.573000
Exact mass
464.232460
XLogP
4.7353
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
JLOBUWYUTRHNAK-NFQMXDRXSA-N
SMILES
Cc1cc(NC(=O)[C@H](NC[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)ncc1-c1cnn(C)c1
Aliases
BDBM542350 (preferred) US11274090, Example 115 Isomer 2 (source_name) BDBM542350 (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:BDBM542350 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542350 Open - 10.7270/Q2C53Q11
PubChem CID156293826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)[C@H](NC[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)ncc1-c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024362/BDB024362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024362/BDB024362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024362/BDB024362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024362/BDB024362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024362/BDB024362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542350 IC50 33 nM High DOI: 10.7270/Q2C53Q11 1