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WO2022081842, Example 43

E3L023383
Internal ID: BDB023383
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023383/BDB023383.sdf
Basic Properties
Compound ID
E3L023383
Internal ID
BDB023383
Molecular formula
C24H23N3O4S
Molecular weight
449.532000
Exact mass
449.140927
XLogP
4.3515
TPSA
92.5100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
QSSZPSCTOYDGGS-UHFFFAOYSA-N
SMILES
Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(N(C)C)cc(C5CC5)cc4o3)c2n1
Aliases
BDBM534170 (preferred) WO2022081842, Example 43 (source_name) BDBM534170 (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:BDBM534170 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534170 Open - 10.7270/Q2VM4GFQ
PubChem CID166595834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4c(N(C)C)cc(C5CC5)cc4o3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023383/BDB023383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023383/BDB023383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023383/BDB023383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023383/BDB023383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023383/BDB023383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534170 IC50 13 nM High DOI: 10.7270/Q2VM4GFQ 1