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US11414384, Example 167 Isomer 2

E3L027128
Internal ID: BDB027128
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027128/BDB027128.sdf
Basic Properties
Compound ID
E3L027128
Internal ID
BDB027128
Molecular formula
C29H28N4O2
Molecular weight
464.569000
Exact mass
464.221226
XLogP
4.9341
TPSA
97.7800
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 746.00000000 nM
1 activity record(s) imported
InChIKey
BFZORSQFZSSVBD-HHHXNRCGSA-N
SMILES
CC(C)NC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM564640 (preferred) US11414384, Example 167 Isomer 2 (source_name) BDBM564640 (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:BDBM564640 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564640 Open - 10.7270/Q22F7RPF
PubChem CID139422984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=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/BDB027128/BDB027128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027128/BDB027128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027128/BDB027128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027128/BDB027128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027128/BDB027128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564640 IC50 746 nM Moderate DOI: 10.7270/Q22F7RPF 1