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US11274090, Example 146 Isomer 2

E3L024435
Internal ID: BDB024435
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024435/BDB024435.sdf
Basic Properties
Compound ID
E3L024435
Internal ID
BDB024435
Molecular formula
C29H29N7O2
Molecular weight
507.598000
Exact mass
507.238273
XLogP
3.6359
TPSA
124.7300
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 7.76000000 nM
1 activity record(s) imported
InChIKey
IZDVOEWRWQYODV-PIIWDFAUSA-N
SMILES
CNC(=O)Cn1cc(-c2ccc(NC(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1
Aliases
BDBM542423 (preferred) US11274090, Example 146 Isomer 2 (source_name) BDBM542423 (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:BDBM542423 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542423 Open - 10.7270/Q2C53Q11
PubChem CID156293350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cn1cc(-c2ccc(NC(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)nc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024435/BDB024435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024435/BDB024435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024435/BDB024435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024435/BDB024435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024435/BDB024435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542423 IC50 7.76 nM Very high DOI: 10.7270/Q2C53Q11 1