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US11414384, Example 168 Isomer 2

E3L027130
Internal ID: BDB027130
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027130/BDB027130.sdf
Basic Properties
Compound ID
E3L027130
Internal ID
BDB027130
Molecular formula
C29H28N4O3
Molecular weight
480.568000
Exact mass
480.216141
XLogP
3.9065
TPSA
118.0100
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
VUNIVHBJGHPCRI-UZTOHYMASA-N
SMILES
C[C@H](O)CNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM564655 (preferred) US11414384, Example 168 Isomer 2 (source_name) BDBM564655 (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:BDBM564655 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564655 Open - 10.7270/Q22F7RPF
PubChem CID156114903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](O)CNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027130/BDB027130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027130/BDB027130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027130/BDB027130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027130/BDB027130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027130/BDB027130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564655 IC50 53 nM High DOI: 10.7270/Q22F7RPF 1