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WO2022081842, Example 57

E3L023396
Internal ID: BDB023396
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023396/BDB023396.sdf
Basic Properties
Compound ID
E3L023396
Internal ID
BDB023396
Molecular formula
C18H15Cl2NO4S
Molecular weight
412.294000
Exact mass
411.009884
XLogP
4.9817
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 611.00000000 nM
1 activity record(s) imported
InChIKey
WAHZHKYIPHCCLM-UHFFFAOYSA-N
SMILES
CC(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3Cl)oc2c1
Aliases
BDBM534184 (preferred) WO2022081842, Example 57 (source_name) BDBM534184 (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:BDBM534184 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534184 Open - 10.7270/Q2VM4GFQ
PubChem CID166596194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3Cl)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023396/BDB023396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023396/BDB023396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023396/BDB023396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023396/BDB023396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023396/BDB023396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534184 IC50 611 nM Moderate DOI: 10.7270/Q2VM4GFQ 1