E3Docker 2.0

BDBM50273476

E3L050664

Internal ID: BDB050664

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050664/BDB050664.sdf

Basic Properties

Compound ID

E3L050664

Internal ID

BDB050664

Molecular formula

C22H27N2O2+

Molecular weight

351.470000

Exact mass

351.206705

XLogP

4.3751

TPSA

34.7300

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

IC50 unknown 98000.00000000 nM
4 activity record(s) imported

InChIKey

VQHCHAZGMULRHS-UHFFFAOYSA-N

SMILES

CN=C(c1ccc(OCCC[N+](C)(C)C)cc1)c1coc2ccccc12

Aliases

BDBM50273476 (preferred) 3-[4-[C-(1-benzofuran-3-yl)-N-methylcarbonimidoyl]phenoxy]propyl-trimethylazanium (source_name) BDBM50273476 (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:BDBM50273476	medium ; target=Lysine-specific demethylase PHF2
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273476	medium ; target=Lysine-specific demethylase 5A
Q6ZMT4	KDM7A;JHDM1D;KDM7;KIAA1718 Lysine-specific demethylase 7A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273476	medium ; target=Lysine-specific demethylase 7A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273476	Open	-	10.1016/j.bmc.2018.03.030 PMID: 29764755
PubChem	CID145947837	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN=C(c1ccc(OCCC[N+](C)(C)C)cc1)c1coc2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050664/BDB050664.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050664/BDB050664.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050664/BDB050664.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050664/BDB050664.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050664/BDB050664.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273476	IC50	1310000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM50273476	IC50	98000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	2 source records
Lysine-specific demethylase PHF2 O75151 E3 ligase component	BindingDB:BDBM50273476	IC50	682000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1