E3Docker 2.0

BDBM50341828

E3L053216

Internal ID: BDB053216

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB053216/BDB053216.sdf

Basic Properties

Compound ID

E3L053216

Internal ID

BDB053216

Molecular formula

C15H20BrN3O

Molecular weight

338.249000

Exact mass

337.078974

XLogP

2.5445

TPSA

36.4400

HBA / HBD

3 / 0

Rotatable bonds

Heavy atoms / rings

20 / 3

Activity summary

IC50 > 10000.00000000 nM
6 activity record(s) imported

InChIKey

CQERVFFAOOUFEQ-UHFFFAOYSA-N

SMILES

O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1

Aliases

BDBM50341828 (preferred) (5-Bromopyridin-3-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (source_name) BDBM50341828 (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:BDBM50341828	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50341828	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:BDBM50341828	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50341828	Open	-	10.1021/jm400919p; 10.1039/c3md00197k PMID: 24040942; 24466405
PubChem	CID46931242	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053216/BDB053216.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053216/BDB053216.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053216/BDB053216.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053216/BDB053216.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053216/BDB053216.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50341828	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50341828	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50341828	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50341828	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50341828	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50341828	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1