E3Docker 2.0

US10428104, Example 60

E3L017522

Internal ID: BDB017522

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB017522/BDB017522.sdf

Basic Properties

Compound ID

E3L017522

Internal ID

BDB017522

Molecular formula

C17H15F3N4O4

Molecular weight

396.325000

Exact mass

396.104540

XLogP

0.7836

TPSA

126.6500

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 2.00000000 nM
1 activity record(s) imported

InChIKey

NYDWXLPQKNNOER-QFRSUPTLSA-N

SMILES

Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O

Aliases

BDBM415529 (preferred) US10428104, Example 60 (source_name) BDBM415529 (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:BDBM415529	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM415529	Open	-	10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem	CID122482730	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017522/BDB017522.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017522/BDB017522.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017522/BDB017522.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017522/BDB017522.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017522/BDB017522.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM415529	IC50	2 nM	Very high	DOI: 10.1016/j.bmcl.2019.03.042 PMID: 30956011	1