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BDBM343927

E3L015186
Internal ID: BDB015186
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015186/BDB015186.sdf
Basic Properties
Compound ID
E3L015186
Internal ID
BDB015186
Molecular formula
C31H36N4O2
Molecular weight
496.655000
Exact mass
496.283826
XLogP
4.7680
TPSA
53.7600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
JJDJHRZMQQXXFC-UHFFFAOYSA-N
SMILES
CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1
Aliases
BDBM343927 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (source_name) BDBM343927 (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:BDBM343927 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343927 Open - 10.7270/Q26975QQ
PubChem CID90335194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015186/BDB015186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015186/BDB015186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015186/BDB015186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015186/BDB015186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015186/BDB015186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343927 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1