< Back to small molecule database

BDBM343759

E3L015021
Internal ID: BDB015021
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015021/BDB015021.sdf
Basic Properties
Compound ID
E3L015021
Internal ID
BDB015021
Molecular formula
C25H35N3O
Molecular weight
393.575000
Exact mass
393.278013
XLogP
3.5742
TPSA
38.7400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VWUSPZLNYPXLTI-UHFFFAOYSA-N
SMILES
CN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCCC2)c1
Aliases
BDBM343759 (preferred) 1-[3-[(cyclopentylamino)methyl]-N-methylanilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343759 (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:BDBM343759 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343759 Open - 10.7270/Q26975QQ
PubChem CID90335449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(O)CN1CCc2ccccc2C1)c1cccc(CNC2CCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015021/BDB015021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015021/BDB015021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015021/BDB015021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015021/BDB015021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015021/BDB015021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343759 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1