E3Docker 2.0

BDBM578943

E3L028301

Internal ID: BDB028301

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB028301/BDB028301.sdf

Basic Properties

Compound ID

E3L028301

Internal ID

BDB028301

Molecular formula

C18H17N5O2

Molecular weight

335.367000

Exact mass

335.138225

XLogP

2.0952

TPSA

98.3000

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

25 / 4

Activity summary

IC50 unknown 2.80000000 nM
8 activity record(s) imported

InChIKey

PSNKXGMRHQGRNU-UHFFFAOYSA-N

SMILES

CCOc1ccn2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2c1

Aliases

BDBM578943 (preferred) 4-(aminomethyl)-6-(5-ethoxypyrazolo[1,5-a]pyridin-3-yl)-2H-phthalazin-1-one (source_name) BDBM578943 (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:BDBM578943	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM578943	Open	-	10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem	CID156151393	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOc1ccn2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)c2c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028301/BDB028301.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028301/BDB028301.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028301/BDB028301.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028301/BDB028301.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028301/BDB028301.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	113 nM	Moderate	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	1020 nM	Low	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	1460 nM	Low	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	1460 nM	Low	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	2.8 nM	Very high	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	1020 nM	Low	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	2.8 nM	Very high	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578943	IC50	113 nM	Moderate	DOI: 10.7270/Q2V128N9	1