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WO2022081807, Example 38

E3L023149
Internal ID: BDB023149
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023149/BDB023149.sdf
Basic Properties
Compound ID
E3L023149
Internal ID
BDB023149
Molecular formula
C21H20BrFN2O4S
Molecular weight
495.370000
Exact mass
494.031118
XLogP
4.7866
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
GRGIHAFWIVFVAR-UHFFFAOYSA-N
SMILES
CC(C)c1cc(Br)ccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
Aliases
BDBM533928 (preferred) WO2022081807, Example 38 (source_name) BDBM533928 (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:BDBM533928 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533928 Open - 10.7270/Q20868HP
PubChem CID166596268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(Br)ccc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023149/BDB023149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023149/BDB023149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023149/BDB023149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023149/BDB023149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023149/BDB023149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533928 IC50 86 nM High DOI: 10.7270/Q20868HP 1