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US20250145637, Example 4

E3L037275
Internal ID: BDB037275
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037275/BDB037275.sdf
Basic Properties
Compound ID
E3L037275
Internal ID
BDB037275
Molecular formula
C20H18N4O6S
Molecular weight
442.453000
Exact mass
442.094705
XLogP
2.6532
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 4.20000000 nM
1 activity record(s) imported
InChIKey
KLQIKAPOJXFYAX-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCO3
Aliases
BDBM739491 (preferred) US20250145637, Example 4 (source_name) BDBM739491 (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:BDBM739491 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739491 Open - 10.7270/Q23201D1
PubChem CID167459650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037275/BDB037275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037275/BDB037275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037275/BDB037275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037275/BDB037275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037275/BDB037275.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739491 IC50 4.2 nM Very high DOI: 10.7270/Q23201D1 1