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US20250122183, Example 005

E3L036446
Internal ID: BDB036446
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036446/BDB036446.sdf
Basic Properties
Compound ID
E3L036446
Internal ID
BDB036446
Molecular formula
C22H23N5O5S
Molecular weight
469.523000
Exact mass
469.141990
XLogP
3.9913
TPSA
131.3700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
Ki unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
PMIUIWMKYCWCIT-UHFFFAOYSA-N
SMILES
COc1cc2c(NS(=O)(=O)c3cc4c(cc3OC)CCCC4)noc2cc1Nc1cc[nH]n1
Aliases
BDBM730793 (preferred) US20250122183, Example 005 (source_name) BDBM730793 (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:BDBM730793 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730793 Open - 10.7270/Q2V129C4
PubChem CID176308911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NS(=O)(=O)c3cc4c(cc3OC)CCCC4)noc2cc1Nc1cc[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036446/BDB036446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036446/BDB036446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036446/BDB036446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036446/BDB036446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036446/BDB036446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730793 Ki 0.5 nM Very high DOI: 10.7270/Q2V129C4 1