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BDBM337016

E3L014468
Internal ID: BDB014468
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014468/BDB014468.sdf
Basic Properties
Compound ID
E3L014468
Internal ID
BDB014468
Molecular formula
C20H25N3O2
Molecular weight
339.439000
Exact mass
339.194677
XLogP
1.2218
TPSA
78.5900
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
IZNUUHDRNKARPZ-OALUTQOASA-N
SMILES
N[C@H](C(=O)NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1
Aliases
BDBM337016 (preferred) (2S)-2-amino-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide (source_name) BDBM337016 (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:BDBM337016 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337016 Open - 10.7270/Q2J1058K
PubChem CID90328761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@H](C(=O)NC[C@H](O)CN1CCc2ccccc2C1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014468/BDB014468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014468/BDB014468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014468/BDB014468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014468/BDB014468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014468/BDB014468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337016 IC50 5500 nM Low DOI: 10.7270/Q2J1058K 1