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BDBM343748

E3L015010
Internal ID: BDB015010
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015010/BDB015010.sdf
Basic Properties
Compound ID
E3L015010
Internal ID
BDB015010
Molecular formula
C29H31N3O3
Molecular weight
469.585000
Exact mass
469.236542
XLogP
4.4050
TPSA
59.7500
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
ODCMWWDABKLZEQ-SANMLTNESA-N
SMILES
COc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1
Aliases
BDBM343748 (preferred) (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol (source_name) BDBM343748 (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:BDBM343748 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343748 Open - 10.7270/Q26975QQ
PubChem CID90335146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015010/BDB015010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015010/BDB015010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015010/BDB015010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015010/BDB015010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015010/BDB015010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343748 IC50 25000 nM Low DOI: 10.7270/Q26975QQ 1