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US11492346, Example 36

E3L028637
Internal ID: BDB028637
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028637/BDB028637.sdf
Basic Properties
Compound ID
E3L028637
Internal ID
BDB028637
Molecular formula
C18H15ClN4O4S
Molecular weight
418.862000
Exact mass
418.050254
XLogP
3.5354
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
GZUKAYRWAUEUQZ-UHFFFAOYSA-N
SMILES
COc1ccc(Cl)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12
Aliases
BDBM580696 (preferred) US11492346, Example 36 (source_name) BDBM580696 (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:BDBM580696 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580696 Open - 10.7270/Q23J3HT5
PubChem CID155422994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028637/BDB028637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028637/BDB028637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028637/BDB028637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028637/BDB028637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028637/BDB028637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580696 Ki 17 nM High DOI: 10.7270/Q23J3HT5 1