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US20250122183, Example 098

E3L036538
Internal ID: BDB036538
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036538/BDB036538.sdf
Basic Properties
Compound ID
E3L036538
Internal ID
BDB036538
Molecular formula
C25H26FN5O6S
Molecular weight
543.577000
Exact mass
543.158783
XLogP
5.0603
TPSA
140.6000
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 6
Activity summary
Ki unknown 5.70000000 nM
3 activity record(s) imported
InChIKey
KHSIGTDHEAVESE-UHFFFAOYSA-N
SMILES
COc1cccc(OC2CCC2)c1S(=O)(=O)Nc1noc2cc(Nc3cc(C4CC4)n[nH]3)c(F)c(OC)c12
Aliases
BDBM730885 (preferred) US20250122183, Example 098 (source_name) BDBM730885 (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:BDBM730885 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730885 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730885 Open - 10.7270/Q2V129C4
PubChem CID176511413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC2CCC2)c1S(=O)(=O)Nc1noc2cc(Nc3cc(C4CC4)n[nH]3)c(F)c(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036538/BDB036538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036538/BDB036538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036538/BDB036538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036538/BDB036538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036538/BDB036538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730885 Ki 5.7 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730885 Ki 75 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730885 Ki 75 nM High DOI: 10.7270/Q2V129C4 1