E3Docker 2.0

1-N',1-N',4-N',4-N'-tetramethylbutanedihydrazide

E3L055030

Internal ID: BDB055030

Activity data available Local docking-ready structure

Dock with P41229

Structure

/e3_file/ligand_db/generated/BDB055030/BDB055030.sdf

Basic Properties

Compound ID

E3L055030

Internal ID

BDB055030

Molecular formula

C8H18N4O2

Molecular weight

202.258000

Exact mass

202.142976

XLogP

-1.0478

TPSA

64.6800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

14 / 0

Activity summary

IC50 > 100000.00000000 nM
1 activity record(s) imported

InChIKey

BVHAPSOHXGARKS-UHFFFAOYSA-N

SMILES

CN(C)NC(=O)CCC(=O)NN(C)C

Aliases

BDBM50395077 (preferred) 1-N',1-N',4-N',4-N'-tetramethylbutanedihydrazide (source_name) BDBM50395077 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50395077	medium ; target=Lysine-specific demethylase 5C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50395077	Open	-	10.1021/jm300677j PMID: 22724510
PubChem	CID2238068	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)NC(=O)CCC(=O)NN(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055030/BDB055030.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055030/BDB055030.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055030/BDB055030.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055030/BDB055030.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055030/BDB055030.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50395077	IC50	>100000 nM	Low	DOI: 10.1021/jm300677j PMID: 22724510	1