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BDBM50506835

E3L058297
Internal ID: BDB058297
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058297/BDB058297.sdf
Basic Properties
Compound ID
E3L058297
Internal ID
BDB058297
Molecular formula
C20H20F2N2O3
Molecular weight
374.387000
Exact mass
374.144199
XLogP
3.1383
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RBVDZULSUVDNNM-UHFFFAOYSA-N
SMILES
COC(=O)c1cc(F)c(F)cc1NC(=O)CCN1CCc2ccccc2C1
Aliases
BDBM50506835 (preferred) methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-4,5-difluorobenzoate (source_name) BDBM50506835 (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:BDBM50506835 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506835 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID155535493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc(F)c(F)cc1NC(=O)CCN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058297/BDB058297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058297/BDB058297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058297/BDB058297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058297/BDB058297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058297/BDB058297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506835 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1