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BDBM176864

E3L007515
Internal ID: BDB007515
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007515/BDB007515.sdf
Basic Properties
Compound ID
E3L007515
Internal ID
BDB007515
Molecular formula
C24H32N4O2
Molecular weight
408.546000
Exact mass
408.252526
XLogP
1.5874
TPSA
59.0500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IVWLHXWEFUZLNT-UHFFFAOYSA-N
SMILES
CN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
Aliases
BDBM176864 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide (source_name) BDBM176864 (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:BDBM176864 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176864 Open - 10.7270/Q2RN3B7D
PubChem CID76900796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007515/BDB007515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007515/BDB007515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007515/BDB007515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007515/BDB007515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007515/BDB007515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176864 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1