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US11911372, Example 124

E3L032676
Internal ID: BDB032676
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032676/BDB032676.sdf
Basic Properties
Compound ID
E3L032676
Internal ID
BDB032676
Molecular formula
C24H22N2O6S
Molecular weight
466.515000
Exact mass
466.119857
XLogP
4.7386
TPSA
99.8900
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1252.00000000 nM
2 activity record(s) imported
InChIKey
XZRUPAKIKAKOSJ-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc(NS(=O)(=O)c2c(OC)cccc2OCc2ccccc2)no1
Aliases
BDBM653701 (preferred) US11911372, Example 124 (source_name) BDBM653701 (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:BDBM653701 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653701 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID158160179 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)cccc2OCc2ccccc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032676/BDB032676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032676/BDB032676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032676/BDB032676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032676/BDB032676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032676/BDB032676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653701 IC50 1252 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653701 IC50 1252 nM Low DOI: 10.7270/Q2GH9P8D 1