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BDBM50506816

E3L058282
Internal ID: BDB058282
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058282/BDB058282.sdf
Basic Properties
Compound ID
E3L058282
Internal ID
BDB058282
Molecular formula
C19H20N2O3
Molecular weight
324.380000
Exact mass
324.147393
XLogP
2.4700
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 60020.00000000 nM
1 activity record(s) imported
InChIKey
CIEDSXFMNWPPIM-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1
Aliases
BDBM50506816 (preferred) methyl 2-[(3,4-dihydro-2(1H)-isoquinolinylacetyl)amino]benzoate (source_name) BDBM50506816 (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:BDBM50506816 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506816 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID2978941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058282/BDB058282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058282/BDB058282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058282/BDB058282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058282/BDB058282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058282/BDB058282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506816 IC50 60020 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1