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US20250122183, Example 010

E3L036451
Internal ID: BDB036451
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036451/BDB036451.sdf
Basic Properties
Compound ID
E3L036451
Internal ID
BDB036451
Molecular formula
C20H23N3O6S
Molecular weight
433.486000
Exact mass
433.130756
XLogP
3.6188
TPSA
111.9200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 3.10000000 nM
3 activity record(s) imported
InChIKey
WPDCCOITGUABOH-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(NC3CCC3)cc(OC)c12
Aliases
BDBM730798 (preferred) US20250122183, Example 010 (source_name) BDBM730798 (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:BDBM730798 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730798 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730798 Open - 10.7270/Q2V129C4
PubChem CID176511327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(NC3CCC3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036451/BDB036451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036451/BDB036451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036451/BDB036451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036451/BDB036451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036451/BDB036451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730798 Ki 3.1 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730798 Ki 727 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730798 Ki 727 nM Moderate DOI: 10.7270/Q2V129C4 1