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US20250122183, Example 113

E3L036553
Internal ID: BDB036553
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036553/BDB036553.sdf
Basic Properties
Compound ID
E3L036553
Internal ID
BDB036553
Molecular formula
C24H27N5O6S
Molecular weight
513.576000
Exact mass
513.168205
XLogP
4.4918
TPSA
129.7400
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 348.00000000 nM
3 activity record(s) imported
InChIKey
AMZZRCPLTMBMET-UHFFFAOYSA-N
SMILES
CCn1nc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)cc1C1CC1
Aliases
BDBM730900 (preferred) US20250122183, Example 113 (source_name) BDBM730900 (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:BDBM730900 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730900 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730900 Open - 10.7270/Q2V129C4
PubChem CID176511428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)cc1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036553/BDB036553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036553/BDB036553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036553/BDB036553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036553/BDB036553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036553/BDB036553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730900 Ki 348 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730900 Ki 9091 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730900 Ki 9091 nM Low DOI: 10.7270/Q2V129C4 1