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BDBM50506838

E3L058300
Internal ID: BDB058300
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058300/BDB058300.sdf
Basic Properties
Compound ID
E3L058300
Internal ID
BDB058300
Molecular formula
C18H19BrN2O
Molecular weight
359.267000
Exact mass
358.068075
XLogP
3.8360
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 18120.00000000 nM
1 activity record(s) imported
InChIKey
HHKKWIMVDPWGJY-UHFFFAOYSA-N
SMILES
O=C(CCN1CCc2ccccc2C1)Nc1cccc(Br)c1
Aliases
BDBM50506838 (preferred) N-(3-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (source_name) BDBM50506838 (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:BDBM50506838 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506838 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID109024618 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCc2ccccc2C1)Nc1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058300/BDB058300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058300/BDB058300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058300/BDB058300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058300/BDB058300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058300/BDB058300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506838 IC50 18120 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1