< Back to small molecule database

BDBM663038

E3L033615
Internal ID: BDB033615
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033615/BDB033615.sdf
Basic Properties
Compound ID
E3L033615
Internal ID
BDB033615
Molecular formula
C21H19N3O6S2
Molecular weight
473.532000
Exact mass
473.071527
XLogP
4.6011
TPSA
112.7800
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
NHRGUMRLZQGCFR-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1noc2cc(Oc3nccs3)c3c(c12)OCCCC3
Aliases
BDBM663038 (preferred) Synthesis of 2-methoxy-N-(6-(thiazol-2-yloxy)-2,3,4,5,9,10-hexahydrooxepino[3',2':5,6]benzo[1,2-d]isoxazol-10-yl)benzenesulfonamide (source_name) BDBM663038 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM663038 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663038 Open - 10.7270/Q20C512M
PubChem CID169860415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1noc2cc(Oc3nccs3)c3c(c12)OCCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033615/BDB033615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033615/BDB033615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033615/BDB033615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033615/BDB033615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033615/BDB033615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663038 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1