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WO2022081842, Example 3

E3L023343
Internal ID: BDB023343
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023343/BDB023343.sdf
Basic Properties
Compound ID
E3L023343
Internal ID
BDB023343
Molecular formula
C28H18N2O4S
Molecular weight
478.529000
Exact mass
478.098728
XLogP
5.7572
TPSA
100.1700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
ILFMYHZOWPKADA-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4-c4ccccc4)oc3c2)cc1
Aliases
BDBM534127 (preferred) WO2022081842, Example 3 (source_name) BDBM534127 (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:BDBM534127 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534127 Open - 10.7270/Q2VM4GFQ
PubChem CID166596502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2ccc3cc(C(=O)NS(=O)(=O)c4ccccc4-c4ccccc4)oc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023343/BDB023343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023343/BDB023343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023343/BDB023343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023343/BDB023343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023343/BDB023343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534127 IC50 >20000 nM Low DOI: 10.7270/Q2VM4GFQ 1