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US20250122183, Example 013

E3L036454
Internal ID: BDB036454
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036454/BDB036454.sdf
Basic Properties
Compound ID
E3L036454
Internal ID
BDB036454
Molecular formula
C20H23N3O7S
Molecular weight
449.485000
Exact mass
449.125671
XLogP
2.8552
TPSA
121.1500
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 26.00000000 nM
3 activity record(s) imported
InChIKey
YRDHIRDCQKBRJF-GFCCVEGCSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(N[C@@H]3CCOC3)cc(OC)c12
Aliases
BDBM730801 (preferred) US20250122183, Example 013 (source_name) BDBM730801 (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:BDBM730801 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730801 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730801 Open - 10.7270/Q2V129C4
PubChem CID176511330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(N[C@@H]3CCOC3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036454/BDB036454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036454/BDB036454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036454/BDB036454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036454/BDB036454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036454/BDB036454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730801 Ki >2337 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730801 Ki >2337 nM Low DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730801 Ki 26 nM High DOI: 10.7270/Q2V129C4 1