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US11492346, Example 2

E3L028604
Internal ID: BDB028604
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028604/BDB028604.sdf
Basic Properties
Compound ID
E3L028604
Internal ID
BDB028604
Molecular formula
C21H22N4O6S
Molecular weight
458.496000
Exact mass
458.126005
XLogP
3.2076
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
JPSWDXSUNPUNQX-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(C)cn3)cc(OC)c12
Aliases
BDBM580662 (preferred) US11492346, Example 2 (source_name) BDBM580662 (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:BDBM580662 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580662 Open - 10.7270/Q23J3HT5
PubChem CID155411248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(C)cn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028604/BDB028604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028604/BDB028604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028604/BDB028604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028604/BDB028604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028604/BDB028604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580662 Ki 47 nM High DOI: 10.7270/Q23J3HT5 1