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WO2022081807, Example 110

E3L023221
Internal ID: BDB023221
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023221/BDB023221.sdf
Basic Properties
Compound ID
E3L023221
Internal ID
BDB023221
Molecular formula
C21H19F2N3O4S
Molecular weight
447.463000
Exact mass
447.106434
XLogP
3.2068
TPSA
91.6500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 208.00000000 nM
1 activity record(s) imported
InChIKey
MFZQCBFRQWDTFT-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1cccc2c1NCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1
Aliases
BDBM534003 (preferred) WO2022081807, Example 110 (source_name) BDBM534003 (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:BDBM534003 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534003 Open - 10.7270/Q20868HP
PubChem CID166595703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1cccc2c1NCCC2)c1cc2c(F)cc(N3CC(F)C3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023221/BDB023221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023221/BDB023221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023221/BDB023221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023221/BDB023221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023221/BDB023221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534003 IC50 208 nM Moderate DOI: 10.7270/Q20868HP 1