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BDBM50523637

E3L059123

Internal ID: BDB059123

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB059123/BDB059123.sdf

Basic Properties

Compound ID

E3L059123

Internal ID

BDB059123

Molecular formula

C18H16ClN5O4

Molecular weight

401.810000

Exact mass

401.089082

XLogP

0.3960

TPSA

139.5400

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 116.00000000 nM
1 activity record(s) imported

InChIKey

NIQOIMUVCHGRSS-KQVLKZGSSA-N

SMILES

C#Cc1nn([C@@H]2O[C@H]([C@H](O)c3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c2ncnc(N)c12

Aliases

BDBM50523637 (preferred) (2R,3R,4S,5R)-2-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol (source_name) BDBM50523637 (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:BDBM50523637	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50523637	Open	-	10.1016/j.bmcl.2019.03.042 PMID: 30956011
PubChem	CID155527085	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C#Cc1nn([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/BDB059123/BDB059123.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059123/BDB059123.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059123/BDB059123.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059123/BDB059123.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059123/BDB059123.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50523637	IC50	116 nM	Moderate	DOI: 10.1016/j.bmcl.2019.03.042 PMID: 30956011	1