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US11274090, Example 12 Isomer 2

E3L024115
Internal ID: BDB024115
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024115/BDB024115.sdf
Basic Properties
Compound ID
E3L024115
Internal ID
BDB024115
Molecular formula
C27H23N5O
Molecular weight
433.515000
Exact mass
433.190260
XLogP
4.5274
TPSA
90.7000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 479.00000000 nM
1 activity record(s) imported
InChIKey
IBFBLCYRODVCGY-AREMUKBSSA-N
SMILES
N#Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(-c3cccnn3)cc2)c2ccccc2)cc1
Aliases
BDBM542095 (preferred) US11274090, Example 12 Isomer 2 (source_name) BDBM542095 (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:BDBM542095 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542095 Open - 10.7270/Q2C53Q11
PubChem CID156273061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCN[C@@H](C(=O)Nc2ccc(-c3cccnn3)cc2)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024115/BDB024115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024115/BDB024115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024115/BDB024115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024115/BDB024115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024115/BDB024115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542095 IC50 479 nM Moderate DOI: 10.7270/Q2C53Q11 1