E3Docker 2.0

2-Amino-6-bromo-1,3-benzothiazol-4-ol

E3L063001

Internal ID: BDB063001

Activity data available Local docking-ready structure

Dock with Q96L73

Structure

/e3_file/ligand_db/generated/BDB063001/BDB063001.sdf

Basic Properties

Compound ID

E3L063001

Internal ID

BDB063001

Molecular formula

C7H5BrN2OS

Molecular weight

245.101000

Exact mass

243.930596

XLogP

2.3466

TPSA

59.1400

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

12 / 2

Activity summary

Kd unknown 10400.00000000 nM
7 activity record(s) imported

InChIKey

BDPNQSDLTBROFQ-UHFFFAOYSA-N

SMILES

Nc1nc2c(O)cc(Br)cc2s1

Aliases

BDBM50608076 (preferred) 2-Amino-6-bromo-1,3-benzothiazol-4-ol (source_name) BDBM50608076 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q96L73	NSD1;ARA267;KMT3B Histone-lysine N-methyltransferase, H3 lysine-36 specific	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50608076	medium ; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50608076	Open	-	10.7270/Q2HQ444G; 10.1016/j.ejmech.2022.115028; 10.1021/acs.jmedchem.3c00948; 10.7270/Q2H70MGD PMID: 34591474; 36528996; 37578463; 38805937
PubChem	CID138682563	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Nc1nc2c(O)cc(Br)cc2s1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063001/BDB063001.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063001/BDB063001.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063001/BDB063001.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063001/BDB063001.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063001/BDB063001.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	IC50	66000 nM	Low	DOI: 10.7270/Q2H70MGD PMID: 38805937	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	IC50	66000 nM	Low	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	IC50	66000000 nM	Low	DOI: 10.7270/Q2HQ444G PMID: 34591474	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	IC50	66000 nM	Low	DOI: 10.1016/j.ejmech.2022.115028 PMID: 36528996	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	Kd	10400 nM	Low	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	Kd	10400 nM	Low	DOI: 10.1016/j.ejmech.2022.115028 PMID: 36528996	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50608076	Kd	10000000 nM	Low	DOI: 10.7270/Q2HQ444G PMID: 34591474	1