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US11911372, Example 13

E3L032569
Internal ID: BDB032569
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032569/BDB032569.sdf
Basic Properties
Compound ID
E3L032569
Internal ID
BDB032569
Molecular formula
C19H20N2O5S
Molecular weight
388.445000
Exact mass
388.109293
XLogP
3.7220
TPSA
90.6600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 682.00000000 nM
2 activity record(s) imported
InChIKey
IOOURPQIXFXPAC-UHFFFAOYSA-N
SMILES
CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3cccc(OC)c3)on2)c1
Aliases
BDBM653592 (preferred) US11911372, Example 13 (source_name) BDBM653592 (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:BDBM653592 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653592 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC)c(S(=O)(=O)Nc2cc(-c3cccc(OC)c3)on2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032569/BDB032569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032569/BDB032569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032569/BDB032569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032569/BDB032569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032569/BDB032569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653592 IC50 682 nM Moderate DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653592 IC50 682 nM Moderate DOI: 10.7270/Q2GH9P8D 1