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BDBM336958

E3L014410
Internal ID: BDB014410
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014410/BDB014410.sdf
Basic Properties
Compound ID
E3L014410
Internal ID
BDB014410
Molecular formula
C30H35N3O3
Molecular weight
485.628000
Exact mass
485.267842
XLogP
3.5536
TPSA
65.0400
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
LWKDRHYYUJBEFA-UHFFFAOYSA-N
SMILES
O=C(COc1cccc2c1CCCN2Cc1ccccc1)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM336958 (preferred) 2-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)oxy]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (source_name) BDBM336958 (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:BDBM336958 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM336958 Open - 10.7270/Q2J1058K
PubChem CID90328727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc2c1CCCN2Cc1ccccc1)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014410/BDB014410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014410/BDB014410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014410/BDB014410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014410/BDB014410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014410/BDB014410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM336958 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1