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US20250145637, Example 13

E3L037284
Internal ID: BDB037284
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037284/BDB037284.sdf
Basic Properties
Compound ID
E3L037284
Internal ID
BDB037284
Molecular formula
C23H24N4O5S
Molecular weight
468.535000
Exact mass
468.146741
XLogP
3.7694
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
VAHYJYTWHJHDIY-UHFFFAOYSA-N
SMILES
CCc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c4c(c23)OCCC4)c(OC)c1
Aliases
BDBM739500 (preferred) US20250145637, Example 13 (source_name) BDBM739500 (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:BDBM739500 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739500 Open - 10.7270/Q23201D1
PubChem CID167459627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c4c(c23)OCCC4)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037284/BDB037284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037284/BDB037284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037284/BDB037284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037284/BDB037284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037284/BDB037284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739500 IC50 0.3 nM Very high DOI: 10.7270/Q23201D1 1