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WO2022081807, Example 112

E3L023223
Internal ID: BDB023223
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023223/BDB023223.sdf
Basic Properties
Compound ID
E3L023223
Internal ID
BDB023223
Molecular formula
C22H21F2N3O4S
Molecular weight
461.490000
Exact mass
461.122084
XLogP
2.8366
TPSA
82.8600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5210.00000000 nM
1 activity record(s) imported
InChIKey
LEZFKZMQWMDFRM-UHFFFAOYSA-N
SMILES
CN1CCc2c(cccc2S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CC(F)C4)cc3o2)C1
Aliases
BDBM534005 (preferred) WO2022081807, Example 112 (source_name) BDBM534005 (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:BDBM534005 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534005 Open - 10.7270/Q20868HP
PubChem CID166595569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2c(cccc2S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CC(F)C4)cc3o2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023223/BDB023223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023223/BDB023223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023223/BDB023223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023223/BDB023223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023223/BDB023223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534005 IC50 5210 nM Low DOI: 10.7270/Q20868HP 1