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US20250145637, Example 6

E3L037277
Internal ID: BDB037277
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037277/BDB037277.sdf
Basic Properties
Compound ID
E3L037277
Internal ID
BDB037277
Molecular formula
C24H24N4O5S
Molecular weight
480.546000
Exact mass
480.146741
XLogP
3.6957
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
LMRQROUWQSTROA-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1S(=O)(=O)Nc1noc3cc(Cn4cccn4)c4c(c13)OCCC4)CCC2
Aliases
BDBM739493 (preferred) US20250145637, Example 6 (source_name) BDBM739493 (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:BDBM739493 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739493 Open - 10.7270/Q23201D1
PubChem CID167459624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1S(=O)(=O)Nc1noc3cc(Cn4cccn4)c4c(c13)OCCC4)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037277/BDB037277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037277/BDB037277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037277/BDB037277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037277/BDB037277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037277/BDB037277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739493 IC50 0.4 nM Very high DOI: 10.7270/Q23201D1 1