E3Docker 2.0

BDBM50095446

E3L045615

Internal ID: BDB045615

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045615/BDB045615.sdf

Basic Properties

Compound ID

E3L045615

Internal ID

BDB045615

Molecular formula

C14H28N2O4

Molecular weight

288.388000

Exact mass

288.204907

XLogP

1.9712

TPSA

81.0800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

20 / 0

Activity summary

IC50 unknown 79.00000000 nM
4 activity record(s) imported

InChIKey

HJBMFBWLCUPWEB-UHFFFAOYSA-N

SMILES

CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O

Aliases

BDBM50095446 (preferred) 3-[Hydroxy-[5-[methyl(pentyl)amino]pentanoyl]amino]propanoic acid (source_name) BDBM50095446 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50095446	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50095446	medium ; target=Lysine-specific demethylase 5C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50095446	Open	-	10.1021/acsmedchemlett.5b00083; 10.1016/j.bmcl.2019.03.028; 10.1016/j.bmc.2019.02.006 PMID: 26101571; 30928196; 30745098
PubChem	CID122181583	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045615/BDB045615.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045615/BDB045615.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045615/BDB045615.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045615/BDB045615.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045615/BDB045615.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50095446	IC50	79 nM	High	DOI: 10.1016/j.bmcl.2019.03.028 PMID: 30928196	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50095446	IC50	2700 nM	Low	DOI: 10.1016/j.bmc.2019.02.006 PMID: 30745098	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50095446	IC50	2300 nM	Low	DOI: 10.1021/acsmedchemlett.5b00083 PMID: 26101571	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50095446	IC50	28900 nM	Low	DOI: 10.1016/j.bmc.2019.02.006 PMID: 30745098	1