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US11414384, Example 179 Isomer 2

E3L027150
Internal ID: BDB027150
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027150/BDB027150.sdf
Basic Properties
Compound ID
E3L027150
Internal ID
BDB027150
Molecular formula
C28H26N6O2
Molecular weight
478.556000
Exact mass
478.211724
XLogP
3.5900
TPSA
107.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 248.00000000 nM
1 activity record(s) imported
InChIKey
VATKPQINTZGLTF-SANMLTNESA-N
SMILES
Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C(N)=O)cc4)c4ccccc4)cnn3c2)cn1
Aliases
BDBM564777 (preferred) US11414384, Example 179 Isomer 2 (source_name) BDBM564777 (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:BDBM564777 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564777 Open - 10.7270/Q22F7RPF
PubChem CID139422761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C(N)=O)cc4)c4ccccc4)cnn3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027150/BDB027150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027150/BDB027150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027150/BDB027150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027150/BDB027150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027150/BDB027150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564777 IC50 248 nM Moderate DOI: 10.7270/Q22F7RPF 1