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US11492346, Example 31

E3L028632
Internal ID: BDB028632
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028632/BDB028632.sdf
Basic Properties
Compound ID
E3L028632
Internal ID
BDB028632
Molecular formula
C22H22N4O5S
Molecular weight
454.508000
Exact mass
454.131091
XLogP
3.7680
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 0.32000000 nM
1 activity record(s) imported
InChIKey
MJHNXUDLBLHFTD-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(C3CC3)cc12
Aliases
BDBM580691 (preferred) US11492346, Example 31 (source_name) BDBM580691 (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:BDBM580691 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580691 Open - 10.7270/Q23J3HT5
PubChem CID155423067 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(C3CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028632/BDB028632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028632/BDB028632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028632/BDB028632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028632/BDB028632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028632/BDB028632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580691 Ki 0.32 nM Very high DOI: 10.7270/Q23J3HT5 1