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Onametostat

E3L057121
Internal ID: BDB057121
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB057121/BDB057121.sdf
Basic Properties
Compound ID
E3L057121
Internal ID
BDB057121
Molecular formula
C22H23BrN6O2
Molecular weight
483.370000
Exact mass
482.106586
XLogP
2.8220
TPSA
136.1000
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.13000000 nM
2 activity record(s) imported
InChIKey
DBSMLQTUDJVICQ-CJODITQLSA-N
SMILES
Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
Aliases
BDBM50462572 (preferred) Onametostat (source_name) BDBM50462572 (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:BDBM50462572 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462572 Open - 10.1016/j.bmcl.2019.03.042; 10.1021/acs.jmedchem.1c00507 PMID: 30956011; 34342224
PubChem CID126637809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057121/BDB057121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057121/BDB057121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057121/BDB057121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057121/BDB057121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057121/BDB057121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50462572 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.1c00507
PMID: 34342224 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50462572 IC50 0.13 nM Very high DOI: 10.1016/j.bmcl.2019.03.042
PMID: 30956011 		1