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BDBM50523662

E3L059138

Internal ID: BDB059138

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB059138/BDB059138.sdf

Basic Properties

Compound ID

E3L059138

Internal ID

BDB059138

Molecular formula

C19H17ClN4O4

Molecular weight

400.822000

Exact mass

400.093833

XLogP

1.0010

TPSA

126.6500

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 17.00000000 nM
1 activity record(s) imported

InChIKey

NJWHFGKLLBVQAN-PPLBCVRQSA-N

SMILES

C#Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12

Aliases

BDBM50523662 (preferred) (2R,3R,4S,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol (source_name) BDBM50523662 (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:BDBM50523662	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50523662	Open	-	10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem	CID155531170	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C#Cc1cn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059138/BDB059138.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059138/BDB059138.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059138/BDB059138.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059138/BDB059138.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059138/BDB059138.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50523662	IC50	17 nM	High	DOI: 10.1016/j.bmcl.2019.03.042 PMID: 30956011	1