< Back to small molecule database

BDBM50506829

E3L058292
Internal ID: BDB058292
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058292/BDB058292.sdf
Basic Properties
Compound ID
E3L058292
Internal ID
BDB058292
Molecular formula
C18H19FN2O
Molecular weight
298.361000
Exact mass
298.148141
XLogP
3.2126
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 45870.00000000 nM
1 activity record(s) imported
InChIKey
KIHDQLGNQVTPMH-UHFFFAOYSA-N
SMILES
O=C(CCN1CCc2ccccc2C1)Nc1cccc(F)c1
Aliases
BDBM50506829 (preferred) 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)propanamide (source_name) BDBM50506829 (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:BDBM50506829 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506829 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID771469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCc2ccccc2C1)Nc1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058292/BDB058292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058292/BDB058292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058292/BDB058292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058292/BDB058292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058292/BDB058292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506829 IC50 45870 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1