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BDBM50506815

E3L058281
Internal ID: BDB058281
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058281/BDB058281.sdf
Basic Properties
Compound ID
E3L058281
Internal ID
BDB058281
Molecular formula
C17H17F3N4O
Molecular weight
350.344000
Exact mass
350.135446
XLogP
2.8823
TPSA
58.1200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 69870.00000000 nM
1 activity record(s) imported
InChIKey
VDHPHCRRVHLPGH-UHFFFAOYSA-N
SMILES
O=C(CCN1CCc2ccccc2C1)Nc1nccc(C(F)(F)F)n1
Aliases
BDBM50506815 (preferred) 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]propanamide (source_name) BDBM50506815 (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:BDBM50506815 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506815 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID155548340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCc2ccccc2C1)Nc1nccc(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058281/BDB058281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058281/BDB058281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058281/BDB058281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058281/BDB058281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058281/BDB058281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506815 IC50 69870 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1