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US20250145637, Example 26

E3L037291
Internal ID: BDB037291
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037291/BDB037291.sdf
Basic Properties
Compound ID
E3L037291
Internal ID
BDB037291
Molecular formula
C21H22N2O7S
Molecular weight
446.481000
Exact mass
446.114772
XLogP
3.4322
TPSA
109.1200
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
JJGGZONYQGIEEZ-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C3CCCO3)c3c(c12)OCC3
Aliases
BDBM739510 (preferred) US20250145637, Example 26 (source_name) BDBM739510 (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:BDBM739510 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739510 Open - 10.7270/Q23201D1
PubChem CID167459628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(C3CCCO3)c3c(c12)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037291/BDB037291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037291/BDB037291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037291/BDB037291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037291/BDB037291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037291/BDB037291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739510 IC50 12 nM High DOI: 10.7270/Q23201D1 1