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US11492346, Example 122

E3L028712
Internal ID: BDB028712
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028712/BDB028712.sdf
Basic Properties
Compound ID
E3L028712
Internal ID
BDB028712
Molecular formula
C20H19N3O7S
Molecular weight
445.453000
Exact mass
445.094371
XLogP
3.2332
TPSA
125.9200
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
SEGREPVXBUSADM-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cnoc3)cc(OC)c12
Aliases
BDBM580777 (preferred) US11492346, Example 122 (source_name) BDBM580777 (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:BDBM580777 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580777 Open - 10.7270/Q23J3HT5
PubChem CID155423004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cnoc3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028712/BDB028712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028712/BDB028712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028712/BDB028712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028712/BDB028712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028712/BDB028712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580777 Ki 25 nM High DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580777 Ki 164 nM Moderate DOI: 10.7270/Q23J3HT5 1