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BDBM343733

E3L014995
Internal ID: BDB014995
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014995/BDB014995.sdf
Basic Properties
Compound ID
E3L014995
Internal ID
BDB014995
Molecular formula
C24H29N3O2
Molecular weight
391.515000
Exact mass
391.225977
XLogP
3.9290
TPSA
50.5200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
PXUPQVVFKZFIGP-UHFFFAOYSA-N
SMILES
CC(C)n1ccc(-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)n1
Aliases
BDBM343733 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1-propan-2-ylpyrazol-3-yl)phenoxy]propan-2-ol (source_name) BDBM343733 (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:BDBM343733 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343733 Open - 10.7270/Q26975QQ
PubChem CID90335144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ccc(-c2ccc(OCC(O)CN3CCc4ccccc4C3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014995/BDB014995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014995/BDB014995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014995/BDB014995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014995/BDB014995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014995/BDB014995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343733 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1