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WO2022081807, Example 220

E3L023329
Internal ID: BDB023329
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023329/BDB023329.sdf
Basic Properties
Compound ID
E3L023329
Internal ID
BDB023329
Molecular formula
C19H17FN2O4S
Molecular weight
388.420000
Exact mass
388.089306
XLogP
3.2892
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 982.00000000 nM
1 activity record(s) imported
InChIKey
CMVYTLLPHBJNEM-UHFFFAOYSA-N
SMILES
CC1CCN1c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3)oc2c1
Aliases
BDBM534113 (preferred) WO2022081807, Example 220 (source_name) BDBM534113 (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:BDBM534113 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534113 Open - 10.7270/Q20868HP
PubChem CID166596516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCN1c1cc(F)c2cc(C(=O)NS(=O)(=O)c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023329/BDB023329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023329/BDB023329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023329/BDB023329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023329/BDB023329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023329/BDB023329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534113 IC50 982 nM Moderate DOI: 10.7270/Q20868HP 1