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BDBM50440577

E3L056269

Internal ID: BDB056269

Activity data available Local docking-ready structure

Dock with P29375 Dock with Q96T88 Dock with Q9BUL5

Structure

/e3_file/ligand_db/generated/BDB056269/BDB056269.sdf

Basic Properties

Compound ID

E3L056269

Internal ID

BDB056269

Molecular formula

C25H37N5O2

Molecular weight

439.604000

Exact mass

439.294725

XLogP

1.5051

TPSA

59.1300

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

IC50 > 10000.00000000 nM
3 activity record(s) imported

InChIKey

XJDDEFAOESHKGJ-UHFFFAOYSA-N

SMILES

CN1CCN2CC(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2C1

Aliases

BDBM50440577 (preferred) N-(2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzamide (source_name) BDBM50440577 (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:BDBM50440577	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50440577	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:BDBM50440577	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50440577	Open	-	10.1021/jm400919p PMID: 24040942
PubChem	CID73334483	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCN2CC(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056269/BDB056269.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056269/BDB056269.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056269/BDB056269.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056269/BDB056269.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056269/BDB056269.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440577	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440577	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440577	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1