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WO2022081807, Example 167

E3L023278
Internal ID: BDB023278
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023278/BDB023278.sdf
Basic Properties
Compound ID
E3L023278
Internal ID
BDB023278
Molecular formula
C21H18F2N4O6S2
Molecular weight
524.527000
Exact mass
524.063583
XLogP
2.2900
TPSA
131.0600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 517.00000000 nM
1 activity record(s) imported
InChIKey
UBMJERWXEYAFNF-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC(F)C3)cc2o1
Aliases
BDBM534060 (preferred) WO2022081807, Example 167 (source_name) BDBM534060 (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:BDBM534060 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534060 Open - 10.7270/Q20868HP
PubChem CID166596277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CC(F)C3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023278/BDB023278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023278/BDB023278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023278/BDB023278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023278/BDB023278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023278/BDB023278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534060 IC50 517 nM Moderate DOI: 10.7270/Q20868HP 1