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BDBM50496584

E3L057793

Internal ID: BDB057793

Activity data available Local docking-ready structure

Dock with P29375 Dock with Q96T88 Dock with Q9BUL5

Structure

/e3_file/ligand_db/generated/BDB057793/BDB057793.sdf

Basic Properties

Compound ID

E3L057793

Internal ID

BDB057793

Molecular formula

C22H35N3O2

Molecular weight

373.541000

Exact mass

373.272927

XLogP

1.5803

TPSA

50.1800

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

IC50 > 30000.00000000 nM
3 activity record(s) imported

InChIKey

UQWZXIGMFNPJOM-UHFFFAOYSA-N

SMILES

OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1

Aliases

BDBM50496584 (preferred) [3-(Hydroxymethyl)-1-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethyl]azetidin-3-yl]methanol (source_name) BDBM50496584 (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:BDBM50496584	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50496584	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:BDBM50496584	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50496584	Open	-	10.1039/c3md00197k PMID: 24466405
PubChem	CID76318509	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057793/BDB057793.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057793/BDB057793.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057793/BDB057793.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057793/BDB057793.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057793/BDB057793.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50496584	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50496584	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50496584	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1