E3Docker 2.0

Epz015666

E3L007640

Internal ID: BDB007640

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB007640/BDB007640.sdf

Basic Properties

Compound ID

E3L007640

Internal ID

BDB007640

Molecular formula

C20H25N5O3

Molecular weight

383.452000

Exact mass

383.195740

XLogP

0.4363

TPSA

99.6100

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 22.00000000 nM
10 activity record(s) imported

InChIKey

ZKXZLIFRWWKZRY-KRWDZBQOSA-N

SMILES

O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1

Aliases

BDBM177922 (preferred) Epz015666 (source_name) BDBM177922 (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:BDBM177922	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM177922	Open	-	10.7270/Q2RN3B7D; 10.7270/Q28K7F1F; 10.1016/j.bmcl.2018.03.087; 10.1016/j.bmcl.2018.10.026; 10.1016/j.ejmech.2018.12.065; 10.1021/acsmedchemlett.5b00380; 10.1021/acs.jmedchem.0c01111; 10.1021/acs.jmedchem.1c00507 PMID: 29628326; 30366617; 30605830; 26985292; 32787082; 34342224
PubChem	CID90241673	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007640/BDB007640.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007640/BDB007640.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007640/BDB007640.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007640/BDB007640.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007640/BDB007640.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	47 nM	High	DOI: 10.1016/j.ejmech.2018.12.065 PMID: 30605830	2 source records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	>100000 nM	Low	DOI: 10.1021/acs.jmedchem.1c00507 PMID: 34342224	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	22 nM	High	DOI: 10.1016/j.bmcl.2018.10.026 PMID: 30366617	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	30 nM	High	DOI: 10.1021/acs.jmedchem.0c01111 PMID: 32787082	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	<100 nM	High	DOI: 10.7270/Q2RN3B7D	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	47 nM	High	DOI: 10.1016/j.bmcl.2018.10.026 PMID: 30366617	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	85 nM	High	DOI: 10.7270/Q28K7F1F	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	22 nM	High	DOI: 10.1016/j.bmcl.2018.03.087 PMID: 29628326	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM177922	IC50	22 nM	High	DOI: 10.1021/acsmedchemlett.5b00380 PMID: 26985292	1