E3Docker 2.0

BDBM92788

E3L004016

Internal ID: BDB004016

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB004016/BDB004016.sdf

Basic Properties

Compound ID

E3L004016

Internal ID

BDB004016

Molecular formula

C25H30I2NO3+

Molecular weight

646.327000

Exact mass

646.030966

XLogP

6.6907

TPSA

39.4400

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 26000.00000000 nM
11 activity record(s) imported

InChIKey

SOFIRHJYYHVQEA-UHFFFAOYSA-N

SMILES

CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1

Aliases

BDBM92788 (preferred) 3-[4-(2-Butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium (source_name) BDBM92788 (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:BDBM92788	medium ; target=Lysine-specific demethylase PHF2
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM92788	medium ; target=Lysine-specific demethylase 5A
Q6ZMT4	KDM7A;JHDM1D;KDM7;KIAA1718 Lysine-specific demethylase 7A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM92788	medium ; target=Lysine-specific demethylase 7A
Q9H160	ING2;ING1L Inhibitor of growth protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM92788	medium ; target=Inhibitor of growth protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM92788	Open	-	10.1016/j.bmc.2018.03.030; 10.1021/bi3009278; 10.1021/acs.jmedchem.5b01758; 10.1016/j.ejmech.2017.04.047 PMID: 29764755; 22994852; 26710088; 28478342
PubChem	CID70702122	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004016/BDB004016.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004016/BDB004016.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004016/BDB004016.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004016/BDB004016.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004016/BDB004016.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Inhibitor of growth protein 2 Q9H160 E3 ligase component	BindingDB:BDBM92788	IC50	105000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM92788	IC50	562000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM92788	IC50	41000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM92788	IC50	26000 nM	Low	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM92788	IC50	82000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM92788	IC50	41000 nM	Low	DOI: 10.1021/bi3009278 PMID: 22994852	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM92788	IC50	30000 nM	Low	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM92788	IC50	50000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	2 source records
Lysine-specific demethylase PHF2 O75151 E3 ligase component	BindingDB:BDBM92788	IC50	740000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1