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US20250122182, Syn. Ex. 25

E3L036445
Internal ID: BDB036445
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036445/BDB036445.sdf
Basic Properties
Compound ID
E3L036445
Internal ID
BDB036445
Molecular formula
C25H27N5O7S
Molecular weight
541.586000
Exact mass
541.163119
XLogP
3.2353
TPSA
146.8100
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
FERCTRJWYMXSCB-UHFFFAOYSA-N
SMILES
COC(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4cc5c(cc4OC)CCC5)noc3c2)c1
Aliases
BDBM730792 (preferred) US20250122182, Syn. Ex. 25 (source_name) BDBM730792 (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:BDBM730792 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730792 Open - 10.7270/Q2ZS323J
PubChem CID176511325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4cc5c(cc4OC)CCC5)noc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036445/BDB036445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036445/BDB036445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036445/BDB036445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036445/BDB036445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036445/BDB036445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730792 IC50 2 nM Very high DOI: 10.7270/Q2ZS323J 1