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BDBM337011

E3L014463
Internal ID: BDB014463
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014463/BDB014463.sdf
Basic Properties
Compound ID
E3L014463
Internal ID
BDB014463
Molecular formula
C20H24N2O2
Molecular weight
324.424000
Exact mass
324.183778
XLogP
1.7645
TPSA
52.5700
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
IVYDHNJIVLFCFB-LJQANCHMSA-N
SMILES
O=C(Cc1ccccc1)NC[C@@H](O)CN1CCc2ccccc2C1
Aliases
BDBM337011 (preferred) N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide (source_name) BDBM337011 (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:BDBM337011 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337011 Open - 10.7270/Q2J1058K
PubChem CID90328756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)NC[C@@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014463/BDB014463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014463/BDB014463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014463/BDB014463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014463/BDB014463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014463/BDB014463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337011 IC50 30000 nM Low DOI: 10.7270/Q2J1058K 1