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US20250304535, Example C51

E3L041502
Internal ID: BDB041502
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041502/BDB041502.sdf
Basic Properties
Compound ID
E3L041502
Internal ID
BDB041502
Molecular formula
C24H27N3O5S
Molecular weight
469.563000
Exact mass
469.167142
XLogP
3.2911
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
MRWSLSZCZPMXFM-UHFFFAOYSA-N
SMILES
CCc1cc(C(=O)NS(=O)(=O)c2c(OC)ccc3c2OCC3(C)C)ccc1Cn1cccn1
Aliases
BDBM774013 (preferred) US20250304535, Example C51 (source_name) BDBM774013 (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:BDBM774013 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774013 Open - 10.7270/Q2QC0898
PubChem CID177288260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(C(=O)NS(=O)(=O)c2c(OC)ccc3c2OCC3(C)C)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041502/BDB041502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041502/BDB041502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041502/BDB041502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041502/BDB041502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041502/BDB041502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774013 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1