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WO2022081842, Example 18

E3L023358
Internal ID: BDB023358
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023358/BDB023358.sdf
Basic Properties
Compound ID
E3L023358
Internal ID
BDB023358
Molecular formula
C19H19NO5S
Molecular weight
373.430000
Exact mass
373.098394
XLogP
3.5670
TPSA
85.6100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 827.00000000 nM
1 activity record(s) imported
InChIKey
HLHUIRUZUXPGIJ-UHFFFAOYSA-N
SMILES
CCOc1ccccc1S(=O)(=O)NC(=O)c1oc2cc(C)ccc2c1C
Aliases
BDBM534142 (preferred) WO2022081842, Example 18 (source_name) BDBM534142 (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:BDBM534142 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534142 Open - 10.7270/Q2VM4GFQ
PubChem CID166596247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1S(=O)(=O)NC(=O)c1oc2cc(C)ccc2c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023358/BDB023358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023358/BDB023358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023358/BDB023358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023358/BDB023358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023358/BDB023358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534142 IC50 827 nM Moderate DOI: 10.7270/Q2VM4GFQ 1