E3Docker 2.0

BDBM515321

E3L021407

Internal ID: BDB021407

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB021407/BDB021407.sdf

Basic Properties

Compound ID

E3L021407

Internal ID

BDB021407

Molecular formula

C31H39N3O4

Molecular weight

517.670000

Exact mass

517.294057

XLogP

3.2774

TPSA

82.1100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

IC50 unknown 0.44000000 nM
2 activity record(s) imported

InChIKey

LVIBWWLMMYXMBV-KZEXJIRGSA-N

SMILES

CO[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(C[C@@H](O)[C@@H]1Cc3ccccc3CN1)C2=O

Aliases

BDBM515321 (preferred) BDBM515321 (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:BDBM515321	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM515321	Open	-	10.7270/Q26D5X5X

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc2c(c1)C(C)(C)CN(C[C@@H](O)[C@@H]1Cc3ccccc3CN1)C2=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021407/BDB021407.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021407/BDB021407.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021407/BDB021407.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021407/BDB021407.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021407/BDB021407.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM515321	IC50	0.44 nM	Very high	DOI: 10.7270/Q26D5X5X	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM515321	IC50	50 nM	High	DOI: 10.7270/Q26D5X5X	1