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US11492346, Example 35

E3L028636
Internal ID: BDB028636
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028636/BDB028636.sdf
Basic Properties
Compound ID
E3L028636
Internal ID
BDB028636
Molecular formula
C19H18N4O5S
Molecular weight
414.443000
Exact mass
414.099791
XLogP
2.8906
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
GDVWITMBVSOHQE-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)ccc23)c(OC)c1
Aliases
BDBM580695 (preferred) US11492346, Example 35 (source_name) BDBM580695 (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:BDBM580695 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580695 Open - 10.7270/Q23J3HT5
PubChem CID155422993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)ccc23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028636/BDB028636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028636/BDB028636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028636/BDB028636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028636/BDB028636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028636/BDB028636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580695 Ki 15 nM High DOI: 10.7270/Q23J3HT5 1