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US11911372, Example 11

E3L032567
Internal ID: BDB032567
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032567/BDB032567.sdf
Basic Properties
Compound ID
E3L032567
Internal ID
BDB032567
Molecular formula
C24H22N2O6S
Molecular weight
466.515000
Exact mass
466.119857
XLogP
4.8352
TPSA
99.8900
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 283.00000000 nM
2 activity record(s) imported
InChIKey
UACCCSHYCUCJFW-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc(NS(=O)(=O)c2c(OC)cc(-c3ccccc3)cc2OC)no1
Aliases
BDBM653590 (preferred) US11911372, Example 11 (source_name) BDBM653590 (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:BDBM653590 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653590 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cc(NS(=O)(=O)c2c(OC)cc(-c3ccccc3)cc2OC)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032567/BDB032567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032567/BDB032567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032567/BDB032567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032567/BDB032567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032567/BDB032567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653590 IC50 283 nM Moderate DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653590 IC50 283 nM Moderate DOI: 10.7270/Q2C82DCF 1