< Back to small molecule database

BDBM179187

E3L007722
Internal ID: BDB007722
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007722/BDB007722.sdf
Basic Properties
Compound ID
E3L007722
Internal ID
BDB007722
Molecular formula
C22H24N2O4
Molecular weight
380.444000
Exact mass
380.173607
XLogP
2.5904
TPSA
74.9400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
OLAKTYIVJYJWAT-SFHVURJKSA-N
SMILES
COc1ccc2oc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2c1
Aliases
BDBM179187 (preferred) N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methoxy-1-benzofuran-2-carboxamide (source_name) BDBM179187 (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:BDBM179187 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM179187 Open - 10.7270/Q2RN3B7D
PubChem CID117683194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2oc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007722/BDB007722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007722/BDB007722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007722/BDB007722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007722/BDB007722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007722/BDB007722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM179187 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1