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US11492346, Example 54

E3L028655
Internal ID: BDB028655
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028655/BDB028655.sdf
Basic Properties
Compound ID
E3L028655
Internal ID
BDB028655
Molecular formula
C18H14F2N4O4S
Molecular weight
420.397000
Exact mass
420.070382
XLogP
3.1602
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
QKYBMBCTEYQIJP-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3F)c12
Aliases
BDBM580714 (preferred) US11492346, Example 54 (source_name) BDBM580714 (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:BDBM580714 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580714 Open - 10.7270/Q23J3HT5
PubChem CID155423048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(F)c3F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028655/BDB028655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028655/BDB028655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028655/BDB028655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028655/BDB028655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028655/BDB028655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580714 Ki 38 nM High DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580714 Ki 57 nM High DOI: 10.7270/Q23J3HT5 1