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BDBM343723

E3L014985
Internal ID: BDB014985
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014985/BDB014985.sdf
Basic Properties
Compound ID
E3L014985
Internal ID
BDB014985
Molecular formula
C25H34N2O3
Molecular weight
410.558000
Exact mass
410.256943
XLogP
2.9336
TPSA
45.1700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
JLZDQLZFQSLTKT-UHFFFAOYSA-N
SMILES
Cc1cc(OCC(O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1
Aliases
BDBM343723 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2,5-dimethyl-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol (source_name) BDBM343723 (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:BDBM343723 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343723 Open - 10.7270/Q26975QQ
PubChem CID90335223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCC(O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014985/BDB014985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014985/BDB014985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014985/BDB014985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014985/BDB014985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014985/BDB014985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343723 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1