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US20250122183, Example 157

E3L036597
Internal ID: BDB036597
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036597/BDB036597.sdf
Basic Properties
Compound ID
E3L036597
Internal ID
BDB036597
Molecular formula
C28H34N6O7S
Molecular weight
598.682000
Exact mass
598.220968
XLogP
4.3917
TPSA
153.0700
HBA / HBD
11 / 3
Rotatable bonds
11
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 2.50000000 nM
3 activity record(s) imported
InChIKey
SBSKXGHQHUWEOI-VWLOTQADSA-N
SMILES
CCN1CCO[C@H](c2cc(OC)c(S(=O)(=O)Nc3noc4cc(Nc5cc(C6CC6)n[nH]5)c(OC)cc34)c(OC)c2)C1
Aliases
BDBM730944 (preferred) US20250122183, Example 157 (source_name) BDBM730944 (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:BDBM730944 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730944 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730944 Open - 10.7270/Q2V129C4
PubChem CID176511463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCO[C@H](c2cc(OC)c(S(=O)(=O)Nc3noc4cc(Nc5cc(C6CC6)n[nH]5)c(OC)cc34)c(OC)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036597/BDB036597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036597/BDB036597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036597/BDB036597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036597/BDB036597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036597/BDB036597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730944 Ki 12 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730944 Ki 2.5 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730944 Ki 12 nM High DOI: 10.7270/Q2V129C4 1