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BDBM50506831

E3L058293
Internal ID: BDB058293
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058293/BDB058293.sdf
Basic Properties
Compound ID
E3L058293
Internal ID
BDB058293
Molecular formula
C19H19N3O
Molecular weight
305.381000
Exact mass
305.152812
XLogP
2.9452
TPSA
56.1300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 25550.00000000 nM
1 activity record(s) imported
InChIKey
DEWONHDTDRWEAV-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1
Aliases
BDBM50506831 (preferred) N-(2-cyanophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide (source_name) BDBM50506831 (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:BDBM50506831 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506831 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID36002668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058293/BDB058293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058293/BDB058293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058293/BDB058293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058293/BDB058293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058293/BDB058293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506831 IC50 25550 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1