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BDBM176830

E3L007490
Internal ID: BDB007490
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB007490/BDB007490.sdf
Basic Properties
Compound ID
E3L007490
Internal ID
BDB007490
Molecular formula
C19H22N2O3
Molecular weight
326.396000
Exact mass
326.163043
XLogP
2.1942
TPSA
61.8000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
ISPNKABZQKKZLU-QGZVFWFLSA-N
SMILES
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)Oc1ccccc1
Aliases
BDBM176830 (preferred) phenyl N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamate (source_name) BDBM176830 (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:BDBM176830 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM176830 Open - 10.7270/Q2RN3B7D
PubChem CID76903069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC[C@@H](O)CN1CCc2ccccc2C1)Oc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007490/BDB007490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007490/BDB007490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007490/BDB007490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007490/BDB007490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007490/BDB007490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM176830 IC50 <100 nM High DOI: 10.7270/Q2RN3B7D 1