< Back to small molecule database

US20250122183, Example 041

E3L036481
Internal ID: BDB036481
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036481/BDB036481.sdf
Basic Properties
Compound ID
E3L036481
Internal ID
BDB036481
Molecular formula
C20H22N6O6S
Molecular weight
474.499000
Exact mass
474.132153
XLogP
3.0094
TPSA
142.6300
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 6.00000000 nM
5 activity record(s) imported
InChIKey
KTJPVIMFBCFHPF-UHFFFAOYSA-N
SMILES
CCn1cnc(Nc2cc3onc(NS(=O)(=O)c4c(OC)cccc4OC)c3cc2OC)n1
Aliases
BDBM730828 (preferred) US20250122183, Example 041 (source_name) BDBM730828 (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:BDBM730828 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730828 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730828 Open - 10.7270/Q2V129C4
PubChem CID176511357 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)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036481/BDB036481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036481/BDB036481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036481/BDB036481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036481/BDB036481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036481/BDB036481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730828 Ki 6 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730828 Ki 359 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730828 Ki 359 nM Moderate DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730828 Ki 94 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730828 Ki 26 nM High DOI: 10.7270/Q2V129C4 1