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WO2022081807, Example 44

E3L023155
Internal ID: BDB023155
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023155/BDB023155.sdf
Basic Properties
Compound ID
E3L023155
Internal ID
BDB023155
Molecular formula
C22H19FN4O5S
Molecular weight
470.482000
Exact mass
470.106019
XLogP
3.5131
TPSA
118.5400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 189.00000000 nM
1 activity record(s) imported
InChIKey
TXHYKUFNLPLNPW-UHFFFAOYSA-N
SMILES
CCc1noc(-c2ccccc2S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)n1
Aliases
BDBM533935 (preferred) WO2022081807, Example 44 (source_name) BDBM533935 (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:BDBM533935 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533935 Open - 10.7270/Q20868HP
PubChem CID166595747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1noc(-c2ccccc2S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023155/BDB023155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023155/BDB023155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023155/BDB023155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023155/BDB023155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023155/BDB023155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533935 IC50 189 nM Moderate DOI: 10.7270/Q20868HP 1