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BDBM435619

E3L018148

Internal ID: BDB018148

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB018148/BDB018148.sdf

Basic Properties

Compound ID

E3L018148

Internal ID

BDB018148

Molecular formula

C19H21ClN4O5

Molecular weight

420.853000

Exact mass

420.120047

XLogP

1.2228

TPSA

125.1200

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 3480.00000000 nM
2 activity record(s) imported

InChIKey

IILNTZKONQGIJN-MXQZZYIMSA-N

SMILES

CO/N=c1\[nH]cnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@](C)(O)[C@H]1O

Aliases

BDBM435619 (preferred) (2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol (source_name) BDBM435619 (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:BDBM435619	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM435619	Open	-	10.7270/Q2WM1GTT; 10.7270/Q2N58QJ4
PubChem	CID137479662	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO/N=c1\[nH]cnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@](C)(O)[C@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB018148/BDB018148.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB018148/BDB018148.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB018148/BDB018148.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB018148/BDB018148.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB018148/BDB018148.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM435619	IC50	3480 nM	Low	DOI: 10.7270/Q2N58QJ4	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM435619	IC50	3480 nM	Low	DOI: 10.7270/Q2WM1GTT	1