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BDBM343772

E3L015034
Internal ID: BDB015034
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015034/BDB015034.sdf
Basic Properties
Compound ID
E3L015034
Internal ID
BDB015034
Molecular formula
C25H32N4O2
Molecular weight
420.557000
Exact mass
420.252526
XLogP
2.9779
TPSA
53.7600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
GPPPCBKYZYPRDR-UHFFFAOYSA-N
SMILES
Cn1cnc2ccc(N3CCCC(OCC(O)CN4CCc5ccccc5C4)C3)cc21
Aliases
BDBM343772 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3-methylbenzimidazol-5-yl)piperidin-3-yl]oxypropan-2-ol (source_name) BDBM343772 (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:BDBM343772 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343772 Open - 10.7270/Q26975QQ
PubChem CID90335229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(N3CCCC(OCC(O)CN4CCc5ccccc5C4)C3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015034/BDB015034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015034/BDB015034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015034/BDB015034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015034/BDB015034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015034/BDB015034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343772 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1