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PRMT5-IN-4b14

E3L058280
Internal ID: BDB058280
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB058280/BDB058280.sdf
Basic Properties
Compound ID
E3L058280
Internal ID
BDB058280
Molecular formula
C19H18BrN3O
Molecular weight
384.277000
Exact mass
383.063324
XLogP
3.7077
TPSA
56.1300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2710.00000000 nM
2 activity record(s) imported
InChIKey
RFPVZTZIBYRPGW-UHFFFAOYSA-N
SMILES
N#Cc1c(Br)cccc1NC(=O)CCN1CCc2ccccc2C1
Aliases
BDBM50506814 (preferred) PRMT5-IN-4b14 (source_name) BDBM50506814 (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:BDBM50506814 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506814 Open - 10.1016/j.bmcl.2018.10.026 PMID: 30366617
PubChem CID155538900 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(Br)cccc1NC(=O)CCN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058280/BDB058280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058280/BDB058280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058280/BDB058280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058280/BDB058280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058280/BDB058280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506814 IC50 2710 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50506814 Kd 10800 nM Low DOI: 10.1016/j.bmcl.2018.10.026
PMID: 30366617 		1