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US11492346, Example 131

E3L028721
Internal ID: BDB028721
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028721/BDB028721.sdf
Basic Properties
Compound ID
E3L028721
Internal ID
BDB028721
Molecular formula
C20H20N4O3S
Molecular weight
396.472000
Exact mass
396.125612
XLogP
3.7987
TPSA
90.0200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
FVKHMBIBRHTAIY-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c(C)cc23)cc1C
Aliases
BDBM580786 (preferred) US11492346, Example 131 (source_name) BDBM580786 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM580786 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580786 Open - 10.7270/Q23J3HT5
PubChem CID155423107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c(C)cc23)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028721/BDB028721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028721/BDB028721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028721/BDB028721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028721/BDB028721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028721/BDB028721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580786 Ki 28 nM High DOI: 10.7270/Q23J3HT5 1