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US11492346, Example 86

E3L028687
Internal ID: BDB028687
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028687/BDB028687.sdf
Basic Properties
Compound ID
E3L028687
Internal ID
BDB028687
Molecular formula
C18H13F3N4O4S
Molecular weight
438.387000
Exact mass
438.060961
XLogP
3.2993
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 7.11000000 nM
2 activity record(s) imported
InChIKey
VMBFCTZUGBZIJK-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)c(F)cc3F)c12
Aliases
BDBM580746 (preferred) US11492346, Example 86 (source_name) BDBM580746 (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:BDBM580746 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580746 Open - 10.7270/Q23J3HT5
PubChem CID155423039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cc(F)c(F)cc3F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028687/BDB028687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028687/BDB028687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028687/BDB028687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028687/BDB028687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028687/BDB028687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580746 Ki 7.11 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580746 Ki 29 nM High DOI: 10.7270/Q23J3HT5 1