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US11492346, Example 24

E3L028625
Internal ID: BDB028625
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028625/BDB028625.sdf
Basic Properties
Compound ID
E3L028625
Internal ID
BDB028625
Molecular formula
C23H24N4O6S
Molecular weight
484.534000
Exact mass
484.141655
XLogP
3.7766
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 0.46000000 nM
2 activity record(s) imported
InChIKey
IMOAVQWTONLQSV-UHFFFAOYSA-N
SMILES
COc1cc(C2CC2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM580684 (preferred) US11492346, Example 24 (source_name) BDBM580684 (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:BDBM580684 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580684 Open - 10.7270/Q23J3HT5
PubChem CID155432726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2CC2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028625/BDB028625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028625/BDB028625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028625/BDB028625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028625/BDB028625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028625/BDB028625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580684 Ki 1.01 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580684 Ki 0.46 nM Very high DOI: 10.7270/Q23J3HT5 1