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BDBM580774

E3L028710

Internal ID: BDB028710

Activity data available Local docking-ready structure

Dock with Q6IE81 Dock with Q92794

Structure

/e3_file/ligand_db/generated/BDB028710/BDB028710.sdf

Basic Properties

Compound ID

E3L028710

Internal ID

BDB028710

Molecular formula

C20H20N4O6S

Molecular weight

444.469000

Exact mass

444.110355

XLogP

2.9683

TPSA

128.5700

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

Ki unknown 0.40000000 nM
7 activity record(s) imported

InChIKey

VLWGGJDZAWVEAF-UHFFFAOYSA-N

SMILES

COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cc[nH]n3)cc(OC)c12

Aliases

BDBM580774 (preferred) 2,6-dimethoxy-N-[4-methoxy-6-(1H-pyrazol-5-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (source_name) BDBM580774 (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:BDBM580774	medium ; target=Histone acetyltransferase KAT6A
Q92794	KAT6A;MOZ;MYST3;RUNXBP2;ZNF220 Histone acetyltransferase KAT6A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM580774	medium ; target=Histone acetyltransferase KAT6A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM580774	Open	-	10.7270/Q2V129C4; 10.7270/Q23J3HT5
PubChem	CID166022456	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cc3cc[nH]n3)cc(OC)c12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028710/BDB028710.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028710/BDB028710.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028710/BDB028710.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028710/BDB028710.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028710/BDB028710.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase KAT6A Q6IE81 E3 ligase component	BindingDB:BDBM580774	Ki	131 nM	Moderate	DOI: 10.7270/Q2V129C4	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM580774	Ki	0.4 nM	Very high	DOI: 10.7270/Q2V129C4	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM580774	Ki	21 nM	High	DOI: 10.7270/Q23J3HT5	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM580774	Ki	38 nM	High	DOI: 10.7270/Q2V129C4	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM580774	Ki	13 nM	High	DOI: 10.7270/Q23J3HT5	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM580774	Ki	131 nM	Moderate	DOI: 10.7270/Q2V129C4	1
Histone acetyltransferase KAT6A Q92794 E3 ligase component	BindingDB:BDBM580774	Ki	37 nM	High	DOI: 10.7270/Q2V129C4	1