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BDBM177950

E3L007651
Internal ID: BDB007651
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007651/BDB007651.sdf
Basic Properties
Compound ID
E3L007651
Internal ID
BDB007651
Molecular formula
C24H31N3O3
Molecular weight
409.530000
Exact mass
409.236542
XLogP
1.9185
TPSA
65.0400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OKAYTFGKIDJMTM-UHFFFAOYSA-N
SMILES
CN1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1
Aliases
BDBM177950 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylpyrrolidin-3-yl)oxybenzamide (source_name) BDBM177950 (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:BDBM177950 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM177950 Open - 10.7270/Q2RN3B7D
PubChem CID117683165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007651/BDB007651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007651/BDB007651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007651/BDB007651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007651/BDB007651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007651/BDB007651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM177950 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1