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WO2022081842, Example 37

E3L023377
Internal ID: BDB023377
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023377/BDB023377.sdf
Basic Properties
Compound ID
E3L023377
Internal ID
BDB023377
Molecular formula
C18H12Cl2FNO4S
Molecular weight
428.268000
Exact mass
426.984812
XLogP
4.8748
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
XIBLARJMLJBFAB-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2c(F)cc(C3CC3)cc2o1
Aliases
BDBM534162 (preferred) WO2022081842, Example 37 (source_name) BDBM534162 (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:BDBM534162 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534162 Open - 10.7270/Q2VM4GFQ
PubChem CID166596575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc2c(F)cc(C3CC3)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023377/BDB023377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023377/BDB023377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023377/BDB023377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023377/BDB023377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023377/BDB023377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534162 IC50 78 nM High DOI: 10.7270/Q2VM4GFQ 1