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BDBM337139

E3L014591
Internal ID: BDB014591
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014591/BDB014591.sdf
Basic Properties
Compound ID
E3L014591
Internal ID
BDB014591
Molecular formula
C22H27N3O2
Molecular weight
365.477000
Exact mass
365.210327
XLogP
1.2363
TPSA
64.6000
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
FVSABOXOSJWNCF-LEWJYISDSA-N
SMILES
O=C(NC[C@H](O)CN1CCc2ccccc2C1)[C@H]1Cc2ccccc2CN1
Aliases
BDBM337139 (preferred) (3R)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (source_name) BDBM337139 (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:BDBM337139 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337139 Open - 10.7270/Q2J1058K
PubChem CID90328858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@H](O)CN1CCc2ccccc2C1)[C@H]1Cc2ccccc2CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014591/BDB014591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014591/BDB014591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014591/BDB014591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014591/BDB014591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014591/BDB014591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337139 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1