< Back to small molecule database

US20250122183, Example 114

E3L036554
Internal ID: BDB036554
Activity data available Local docking-ready structure
Dock with Q6IE81 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036554/BDB036554.sdf
Basic Properties
Compound ID
E3L036554
Internal ID
BDB036554
Molecular formula
C23H27N5O6S
Molecular weight
501.565000
Exact mass
501.168205
XLogP
4.3196
TPSA
140.6000
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 1.30000000 nM
4 activity record(s) imported
InChIKey
ZVBMITAGMUVJDM-UHFFFAOYSA-N
SMILES
COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(CC(C)C)n[nH]1
Aliases
BDBM730901 (preferred) US20250122183, Example 114 (source_name) BDBM730901 (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:BDBM730901 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM730901 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730901 Open - 10.7270/Q2V129C4
PubChem CID176511429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Nc1cc(CC(C)C)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036554/BDB036554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036554/BDB036554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036554/BDB036554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036554/BDB036554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036554/BDB036554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730901 Ki 1.3 nM Very high DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730901 Ki 22 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q6IE81
E3 ligase component 		BindingDB:BDBM730901 Ki 22 nM High DOI: 10.7270/Q2V129C4 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730901 Ki 2.1 nM Very high DOI: 10.7270/Q2V129C4 1