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BDBM337045

E3L014497
Internal ID: BDB014497
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014497/BDB014497.sdf
Basic Properties
Compound ID
E3L014497
Internal ID
BDB014497
Molecular formula
C23H29N3O3
Molecular weight
395.503000
Exact mass
395.220892
XLogP
1.2465
TPSA
73.8300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
NWVUFDUHQFAMBC-UHFFFAOYSA-N
SMILES
O=C(COc1cccc2c1CCNC2)NCC(O)CN1CCc2ccccc2C1
Aliases
BDBM337045 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)acetamide (source_name) BDBM337045 (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:BDBM337045 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM337045 Open - 10.7270/Q2J1058K
PubChem CID90328780 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc2c1CCNC2)NCC(O)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014497/BDB014497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014497/BDB014497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014497/BDB014497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014497/BDB014497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014497/BDB014497.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM337045 IC50 <100 nM High DOI: 10.7270/Q2J1058K 1