E3Docker 2.0

BDBM578934

E3L028292

Internal ID: BDB028292

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB028292/BDB028292.sdf

Basic Properties

Compound ID

E3L028292

Internal ID

BDB028292

Molecular formula

C21H18N4O2

Molecular weight

358.401000

Exact mass

358.142976

XLogP

2.5255

TPSA

104.8900

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

IC50 unknown 5.80000000 nM
8 activity record(s) imported

InChIKey

UGVMWQCTYLDFNE-UHFFFAOYSA-N

SMILES

NCc1n[nH]c(=O)c2ccc(-c3cncc(C(O)c4ccccc4)c3)cc12

Aliases

BDBM578934 (preferred) 4-(aminomethyl)-6-[5-[hydroxy(phenyl)methyl]-3-pyridinyl]-2H-phthalazin-1-one (source_name) BDBM578934 (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:BDBM578934	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM578934	Open	-	10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem	CID156151833	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	NCc1n[nH]c(=O)c2ccc(-c3cncc(C(O)c4ccccc4)c3)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028292/BDB028292.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028292/BDB028292.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB028292/BDB028292.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028292/BDB028292.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB028292/BDB028292.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	>10000 nM	Low	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	>10000 nM	Low	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	1510 nM	Low	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	530 nM	Moderate	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	5.8 nM	Very high	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	1510 nM	Low	DOI: 10.7270/Q23F4SWQ	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	5.8 nM	Very high	DOI: 10.7270/Q2V128N9	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM578934	IC50	530 nM	Moderate	DOI: 10.7270/Q23F4SWQ	1