< Back to small molecule database

BDBM337035

E3L014487
Internal ID: BDB014487
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014487/BDB014487.sdf
Basic Properties
Compound ID
E3L014487
Internal ID
BDB014487
Molecular formula
C23H29N3O4
Molecular weight
411.502000
Exact mass
411.215806
XLogP
1.4294
TPSA
74.2700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
GYRHDNTZFGYPMR-UHFFFAOYSA-N
SMILES
CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21
Aliases
BDBM337035 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-5-yl)oxy]acetamide (source_name) BDBM337035 (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:BDBM337035 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337035 Open - 10.7270/Q2J1058K
PubChem CID90328770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCOc2cccc(OCC(=O)NCC(O)CN3CCc4ccccc4C3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014487/BDB014487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014487/BDB014487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014487/BDB014487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014487/BDB014487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014487/BDB014487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337035 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1