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US20250122183, Example 126

E3L036566
Internal ID: BDB036566
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036566/BDB036566.sdf
Basic Properties
Compound ID
E3L036566
Internal ID
BDB036566
Molecular formula
C26H25N5O5S
Molecular weight
519.583000
Exact mass
519.157640
XLogP
5.7670
TPSA
131.3700
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 52.00000000 nM
3 activity record(s) imported
InChIKey
WCKJGCHFHXQHDZ-UHFFFAOYSA-N
SMILES
CCc1cc(Nc2cc3onc(NS(=O)(=O)c4cccc(Oc5ccc(C)cc5)c4)c3cc2OC)n[nH]1
Aliases
BDBM730913 (preferred) US20250122183, Example 126 (source_name) BDBM730913 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q6IE81 JADE1;KIAA1807;PHF17
Protein Jade-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730913 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730913 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730913 Open - 10.7270/Q2V129C4
PubChem CID176511441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(Nc2cc3onc(NS(=O)(=O)c4cccc(Oc5ccc(C)cc5)c4)c3cc2OC)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036566/BDB036566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036566/BDB036566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036566/BDB036566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036566/BDB036566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036566/BDB036566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730913 Ki 237 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730913 Ki 52 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730913 Ki 237 nM Moderate DOI: 10.7270/Q2V129C4 1