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US20250122183, Example 075

E3L036515
Internal ID: BDB036515
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036515/BDB036515.sdf
Basic Properties
Compound ID
E3L036515
Internal ID
BDB036515
Molecular formula
C21H23N5O6S
Molecular weight
473.511000
Exact mass
473.136904
XLogP
3.6144
TPSA
129.7400
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 22.00000000 nM
3 activity record(s) imported
InChIKey
RUMGLBWYQFAHNJ-UHFFFAOYSA-N
SMILES
CCn1cnc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)c1
Aliases
BDBM730862 (preferred) US20250122183, Example 075 (source_name) BDBM730862 (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:BDBM730862 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730862 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730862 Open - 10.7270/Q2V129C4
PubChem CID176511391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cnc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036515/BDB036515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036515/BDB036515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036515/BDB036515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036515/BDB036515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036515/BDB036515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730862 Ki 501 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730862 Ki 22 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730862 Ki 501 nM Moderate DOI: 10.7270/Q2V129C4 1