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US20250304535, Example C41

E3L041492
Internal ID: BDB041492
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041492/BDB041492.sdf
Basic Properties
Compound ID
E3L041492
Internal ID
BDB041492
Molecular formula
C21H25N5O5S
Molecular weight
459.528000
Exact mass
459.157640
XLogP
2.1548
TPSA
125.3000
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
LEXJNRUUJVZCFH-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM774003 (preferred) US20250304535, Example C41 (source_name) BDBM774003 (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:BDBM774003 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774003 Open - 10.7270/Q2QC0898
PubChem CID177288315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041492/BDB041492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041492/BDB041492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041492/BDB041492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041492/BDB041492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041492/BDB041492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774003 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1