< Back to small molecule database

BDBM176921

E3L007548
Internal ID: BDB007548
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007548/BDB007548.sdf
Basic Properties
Compound ID
E3L007548
Internal ID
BDB007548
Molecular formula
C25H33N3O3
Molecular weight
423.557000
Exact mass
423.252192
XLogP
2.7687
TPSA
65.0400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KVBFCXOCAIPVDK-UHFFFAOYSA-N
SMILES
CN(CC(O)CN1CCc2ccccc2C1)C(=O)c1cccc(NC2CCOCC2)c1
Aliases
BDBM176921 (preferred) N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-3-(oxan-4-ylamino)benzamide (source_name) BDBM176921 (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:BDBM176921 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176921 Open - 10.7270/Q2RN3B7D
PubChem CID76901736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CC(O)CN1CCc2ccccc2C1)C(=O)c1cccc(NC2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007548/BDB007548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007548/BDB007548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007548/BDB007548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007548/BDB007548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007548/BDB007548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176921 IC50 550 nM Moderate DOI: 10.7270/Q2RN3B7D 1