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WO2022081842, Example 5

E3L023345
Internal ID: BDB023345
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023345/BDB023345.sdf
Basic Properties
Compound ID
E3L023345
Internal ID
BDB023345
Molecular formula
C22H15NO6S
Molecular weight
421.430000
Exact mass
421.062008
XLogP
3.9167
TPSA
113.6800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5750.00000000 nM
1 activity record(s) imported
InChIKey
RWTNTWOODSHASO-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
Aliases
BDBM534129 (preferred) WO2022081842, Example 5 (source_name) BDBM534129 (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:BDBM534129 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534129 Open - 10.7270/Q2VM4GFQ
PubChem CID166596305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023345/BDB023345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023345/BDB023345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023345/BDB023345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023345/BDB023345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023345/BDB023345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534129 IC50 5750 nM Low DOI: 10.7270/Q2VM4GFQ 1