E3Docker 2.0

BDBM50273473

E3L050661

Internal ID: BDB050661

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050661/BDB050661.sdf

Basic Properties

Compound ID

E3L050661

Internal ID

BDB050661

Molecular formula

C22H26NO2S+

Molecular weight

368.522000

Exact mass

368.167876

XLogP

4.9158

TPSA

26.3000

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

IC50 unknown 104000.00000000 nM
3 activity record(s) imported

InChIKey

UFIQJARLKXIASU-UHFFFAOYSA-N

SMILES

Cc1sc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1

Aliases

BDBM50273473 (preferred) Trimethyl-[3-[4-(2-methyl-1-benzothiophene-3-carbonyl)phenoxy]propyl]azanium (source_name) BDBM50273473 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O75151	PHF2;CENP-35;KIAA0662 Lysine-specific demethylase PHF2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273473	medium ; target=Lysine-specific demethylase PHF2
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273473	medium ; target=Lysine-specific demethylase 5A
Q6ZMT4	KDM7A;JHDM1D;KDM7;KIAA1718 Lysine-specific demethylase 7A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273473	medium ; target=Lysine-specific demethylase 7A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273473	Open	-	10.1016/j.bmc.2018.03.030 PMID: 29764755
PubChem	CID145946830	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1sc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050661/BDB050661.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050661/BDB050661.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050661/BDB050661.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050661/BDB050661.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050661/BDB050661.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273473	IC50	533000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM50273473	IC50	104000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase PHF2 O75151 E3 ligase component	BindingDB:BDBM50273473	IC50	501000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1