E3Docker 2.0

BDBM578819

E3L028177

Internal ID: BDB028177

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB028177/BDB028177.sdf

Basic Properties

Compound ID

E3L028177

Internal ID

BDB028177

Molecular formula

C20H16N6O

Molecular weight

356.389000

Exact mass

356.138559

XLogP

2.3210

TPSA

113.3800

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

IC50 unknown 0.50000000 nM
9 activity record(s) imported

InChIKey

BMTJDOUSNRGOFM-UHFFFAOYSA-N

SMILES

Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1C#N

Aliases

BDBM578819 (preferred) 2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]benzonitrile (source_name) BDBM578819 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9BQA1	WDR77;MEP50;WD45;HKMT1069;Nbla10071 Methylosome protein WDR77	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM578819	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM578819	Open	-	10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem	CID156151261	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1C#N	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028177/BDB028177.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028177/BDB028177.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028177/BDB028177.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028177/BDB028177.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028177/BDB028177.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	1510 nM	Low	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	0.5 nM	Very high	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	80 nM	High	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	>10000 nM	Low	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	>10000 nM	Low	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	1510 nM	Low	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	0.5 nM	Very high	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	156 nM	Moderate	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578819	IC50	80 nM	High	DOI: 10.7270/Q23F4SWQ	1