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BDBM343993

E3L015252
Internal ID: BDB015252
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015252/BDB015252.sdf
Basic Properties
Compound ID
E3L015252
Internal ID
BDB015252
Molecular formula
C21H32N2O4
Molecular weight
376.497000
Exact mass
376.236208
XLogP
2.4316
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
VGLIUVRLGNYGAG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(OCC(O)CN2CCc3ccccc3C2)C1
Aliases
BDBM343993 (preferred) tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)pyrrolidine-1-carboxylate (source_name) BDBM343993 (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:BDBM343993 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343993 Open - 10.7270/Q26975QQ
PubChem CID90335140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(OCC(O)CN2CCc3ccccc3C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015252/BDB015252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015252/BDB015252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015252/BDB015252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015252/BDB015252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015252/BDB015252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343993 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1