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US11911372, Example 22

E3L032578
Internal ID: BDB032578
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032578/BDB032578.sdf
Basic Properties
Compound ID
E3L032578
Internal ID
BDB032578
Molecular formula
C18H15F3N2O6S
Molecular weight
444.387000
Exact mass
444.060292
XLogP
4.0582
TPSA
99.8900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 363.00000000 nM
2 activity record(s) imported
InChIKey
PMOUJRSPHQAOFP-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1cc(-c2ccccc2OC(F)(F)F)on1
Aliases
BDBM653601 (preferred) US11911372, Example 22 (source_name) BDBM653601 (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:BDBM653601 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653601 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1cc(-c2ccccc2OC(F)(F)F)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032578/BDB032578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032578/BDB032578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032578/BDB032578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032578/BDB032578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032578/BDB032578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653601 IC50 363 nM Moderate DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653601 IC50 363 nM Moderate DOI: 10.7270/Q2GH9P8D 1