E3Docker 2.0

BDBM50273478

E3L050666

Internal ID: BDB050666

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050666/BDB050666.sdf

Basic Properties

Compound ID

E3L050666

Internal ID

BDB050666

Molecular formula

C25H32NO3+

Molecular weight

394.535000

Exact mass

394.237670

XLogP

5.4815

TPSA

39.4400

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

IC50 unknown 37000.00000000 nM
7 activity record(s) imported

InChIKey

BWWOIWLUACFPEH-UHFFFAOYSA-N

SMILES

CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1

Aliases

BDBM50273478 (preferred) 3-[4-(2-Butyl-1-benzofuran-3-carbonyl)phenoxy]propyl-trimethylazanium (source_name) BDBM50273478 (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:BDBM50273478	medium ; target=Lysine-specific demethylase PHF2
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273478	medium ; target=Lysine-specific demethylase 5A
Q6ZMT4	KDM7A;JHDM1D;KDM7;KIAA1718 Lysine-specific demethylase 7A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273478	medium ; target=Lysine-specific demethylase 7A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273478	Open	-	10.1016/j.bmc.2018.03.030 PMID: 29764755
PubChem	CID145946229	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050666/BDB050666.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050666/BDB050666.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050666/BDB050666.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050666/BDB050666.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050666/BDB050666.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273478	IC50	37000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273478	IC50	340000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273478	IC50	80000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273478	Ki	74000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM50273478	IC50	86000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	2 source records
Lysine-specific demethylase PHF2 O75151 E3 ligase component	BindingDB:BDBM50273478	IC50	579000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1