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BDBM337051

E3L014503
Internal ID: BDB014503
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014503/BDB014503.sdf
Basic Properties
Compound ID
E3L014503
Internal ID
BDB014503
Molecular formula
C24H27N3O4
Molecular weight
421.497000
Exact mass
421.200156
XLogP
2.1576
TPSA
83.9200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
UGLJLGAPPPJZLG-FQEVSTJZSA-N
SMILES
COc1ccc2cccc(OCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2n1
Aliases
BDBM337051 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyquinolin-8-yl)oxyacetamide (source_name) BDBM337051 (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:BDBM337051 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337051 Open - 10.7270/Q2J1058K
PubChem CID90328779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cccc(OCC(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014503/BDB014503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014503/BDB014503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014503/BDB014503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014503/BDB014503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014503/BDB014503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337051 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1