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BDBM343997

E3L015256
Internal ID: BDB015256
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015256/BDB015256.sdf
Basic Properties
Compound ID
E3L015256
Internal ID
BDB015256
Molecular formula
C22H34N2O4
Molecular weight
390.524000
Exact mass
390.251858
XLogP
2.8217
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
FUBQOXCXAVTJNG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCCC(OCC(O)CN2CCc3ccccc3C2)C1
Aliases
BDBM343997 (preferred) tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate (source_name) BDBM343997 (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:BDBM343997 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343997 Open - 10.7270/Q26975QQ
PubChem CID90335261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCCC(OCC(O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015256/BDB015256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015256/BDB015256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015256/BDB015256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015256/BDB015256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015256/BDB015256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343997 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1