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US11911372, Example 6

E3L032562
Internal ID: BDB032562
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032562/BDB032562.sdf
Basic Properties
Compound ID
E3L032562
Internal ID
BDB032562
Molecular formula
C25H24N2O7S
Molecular weight
496.541000
Exact mass
496.130422
XLogP
4.8438
TPSA
109.1200
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
SPUAFPREDFMUQQ-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(-c2cc(NS(=O)(=O)c3c(OC)cc(-c4ccccc4)cc3OC)no2)c1
Aliases
BDBM653585 (preferred) US11911372, Example 6 (source_name) BDBM653585 (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:BDBM653585 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653585 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID152807493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(-c2cc(NS(=O)(=O)c3c(OC)cc(-c4ccccc4)cc3OC)no2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032562/BDB032562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032562/BDB032562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032562/BDB032562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032562/BDB032562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032562/BDB032562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653585 IC50 41 nM High DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653585 IC50 41 nM High DOI: 10.7270/Q2C82DCF 1