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WO2022081807, Example 105

E3L023216
Internal ID: BDB023216
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023216/BDB023216.sdf
Basic Properties
Compound ID
E3L023216
Internal ID
BDB023216
Molecular formula
C23H24FN3O7S
Molecular weight
505.524000
Exact mass
505.131899
XLogP
3.0240
TPSA
127.1800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1120.00000000 nM
1 activity record(s) imported
InChIKey
UXBZHRRRQTVALR-UHFFFAOYSA-N
SMILES
CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3CNC(=O)OC)cc2o1
Aliases
BDBM533998 (preferred) WO2022081807, Example 105 (source_name) BDBM533998 (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:BDBM533998 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533998 Open - 10.7270/Q20868HP
PubChem CID166596343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3CNC(=O)OC)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023216/BDB023216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023216/BDB023216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023216/BDB023216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023216/BDB023216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023216/BDB023216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533998 IC50 1120 nM Low DOI: 10.7270/Q20868HP 1