E3Docker 2.0

BDBM50273475

E3L050663

Internal ID: BDB050663

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050663/BDB050663.sdf

Basic Properties

Compound ID

E3L050663

Internal ID

BDB050663

Molecular formula

C24H29NO3

Molecular weight

379.500000

Exact mass

379.214744

XLogP

5.3369

TPSA

42.6800

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

IC50 unknown 158000.00000000 nM
6 activity record(s) imported

InChIKey

TXAGKIUQIJVRHA-UHFFFAOYSA-N

SMILES

CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN(C)C)cc1

Aliases

BDBM50273475 (preferred) (2-Butyl-1-benzofuran-3-yl)-[4-[3-(dimethylamino)propoxy]phenyl]methanone (source_name) BDBM50273475 (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:BDBM50273475	medium ; target=Lysine-specific demethylase PHF2
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273475	medium ; target=Lysine-specific demethylase 5A
Q6ZMT4	KDM7A;JHDM1D;KDM7;KIAA1718 Lysine-specific demethylase 7A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273475	medium ; target=Lysine-specific demethylase 7A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273475	Open	-	10.1016/j.bmc.2018.03.030 PMID: 29764755
PubChem	CID145962553	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050663/BDB050663.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050663/BDB050663.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050663/BDB050663.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050663/BDB050663.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050663/BDB050663.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273475	IC50	>1000000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273475	IC50	166000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM50273475	IC50	333000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM50273475	IC50	295000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase PHF2 O75151 E3 ligase component	BindingDB:BDBM50273475	IC50	158000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1