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US20250304535, Example C66

E3L041516
Internal ID: BDB041516
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041516/BDB041516.sdf
Basic Properties
Compound ID
E3L041516
Internal ID
BDB041516
Molecular formula
C21H25N5O5S
Molecular weight
462.546305
Exact mass
462.176470
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-GKOSEXJESA-N
SMILES
[2H]C([2H])([2H])Oc1ccc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM774134 (preferred) US20250304535, Example C66 (source_name) BDBM774134 (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:BDBM774134 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774134 Open - 10.7270/Q2QC0898
PubChem CID177288377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])Oc1ccc(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/BDB041516/BDB041516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041516/BDB041516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041516/BDB041516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041516/BDB041516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041516/BDB041516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774134 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1