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US11911372, Example 67

E3L032622
Internal ID: BDB032622
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032622/BDB032622.sdf
Basic Properties
Compound ID
E3L032622
Internal ID
BDB032622
Molecular formula
C20H14FN3O2S2
Molecular weight
411.483000
Exact mass
411.051147
XLogP
4.8120
TPSA
71.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 8386.00000000 nM
2 activity record(s) imported
InChIKey
HRCVHKCZKUBLOR-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1nnc(-c2cc(-c3ccccc3)ccc2F)s1)c1ccccc1
Aliases
BDBM653645 (preferred) US11911372, Example 67 (source_name) BDBM653645 (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:BDBM653645 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653645 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID150467620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1nnc(-c2cc(-c3ccccc3)ccc2F)s1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032622/BDB032622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032622/BDB032622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032622/BDB032622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032622/BDB032622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032622/BDB032622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653645 IC50 8386 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653645 IC50 8386 nM Low DOI: 10.7270/Q2GH9P8D 1