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BDBM337209

E3L014659
Internal ID: BDB014659
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014659/BDB014659.sdf
Basic Properties
Compound ID
E3L014659
Internal ID
BDB014659
Molecular formula
C25H30N4O2
Molecular weight
418.541000
Exact mass
418.236876
XLogP
2.5551
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LUFZHZMPHQGRFZ-QFIPXVFZSA-N
SMILES
Cn1cc(-c2ccccc2)nc1CCC(=O)NC[C@H](O)CN1CCc2ccccc2C1
Aliases
BDBM337209 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide (source_name) BDBM337209 (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:BDBM337209 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337209 Open - 10.7270/Q2J1058K
PubChem CID118547129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccccc2)nc1CCC(=O)NC[C@H](O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014659/BDB014659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014659/BDB014659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014659/BDB014659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014659/BDB014659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014659/BDB014659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337209 IC50 550 nM Moderate DOI: 10.7270/Q2J1058K 1