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BDBM343760

E3L015022
Internal ID: BDB015022
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015022/BDB015022.sdf
Basic Properties
Compound ID
E3L015022
Internal ID
BDB015022
Molecular formula
C25H34N2O3
Molecular weight
410.558000
Exact mass
410.256943
XLogP
3.5254
TPSA
53.9600
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
FVRSYURPSNFXLF-UHFFFAOYSA-N
SMILES
COc1cccc2c1CCN(CC(O)COc1cccc(CNC3CCCC3)c1)C2
Aliases
BDBM343760 (preferred) 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343760 (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:BDBM343760 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343760 Open - 10.7270/Q26975QQ
PubChem CID90335442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1CCN(CC(O)COc1cccc(CNC3CCCC3)c1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015022/BDB015022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015022/BDB015022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015022/BDB015022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015022/BDB015022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015022/BDB015022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343760 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1