E3Docker 2.0

1,4-Phenylenebis(1,4'-bipiperidin-1'-ylmethanone)

E3L056263

Internal ID: BDB056263

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB056263/BDB056263.sdf

Basic Properties

Compound ID

E3L056263

Internal ID

BDB056263

Molecular formula

C28H42N4O2

Molecular weight

466.670000

Exact mass

466.330777

XLogP

3.8676

TPSA

47.1000

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

IC50 > 10000.00000000 nM
9 activity record(s) imported

InChIKey

HOUMUCTZMMLNTR-UHFFFAOYSA-N

SMILES

O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1

Aliases

BDBM50440571 (preferred) 1,4-Phenylenebis(1,4'-bipiperidin-1'-ylmethanone) (source_name) BDBM50440571 (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:BDBM50440571	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50440571	medium ; target=E3 ubiquitin-protein ligase UHRF1
Q9BUL5	PHF23 PHD finger protein 23 (PDH-containing protein JUNE-1)	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50440571	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50440571	Open	-	10.1021/jm400919p; 10.1039/c3md00197k; 10.7270/Q22Z1B9F PMID: 24040942; 24466405; 23292653
PubChem	CID70679311	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056263/BDB056263.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056263/BDB056263.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056263/BDB056263.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056263/BDB056263.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056263/BDB056263.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440571	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440571	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440571	IC50	>30000 nM	Low	DOI: 10.7270/Q22Z1B9F PMID: 23292653	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440571	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440571	IC50	>30000 nM	Low	DOI: 10.7270/Q22Z1B9F PMID: 23292653	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440571	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440571	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440571	IC50	>30000 nM	Low	DOI: 10.7270/Q22Z1B9F PMID: 23292653	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440571	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1