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WO2022081807, Example 80

E3L023191
Internal ID: BDB023191
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023191/BDB023191.sdf
Basic Properties
Compound ID
E3L023191
Internal ID
BDB023191
Molecular formula
C23H23FN2O5S
Molecular weight
458.511000
Exact mass
458.131171
XLogP
4.0043
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
SOOOOLDBSICAIZ-UHFFFAOYSA-N
SMILES
CC1(C)CCc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2O1
Aliases
BDBM533973 (preferred) WO2022081807, Example 80 (source_name) BDBM533973 (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:BDBM533973 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533973 Open - 10.7270/Q20868HP
PubChem CID166596447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCc2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023191/BDB023191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023191/BDB023191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023191/BDB023191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023191/BDB023191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023191/BDB023191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533973 IC50 12 nM High DOI: 10.7270/Q20868HP 1