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BDBM50550144

E3L060412
Internal ID: BDB060412
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB060412/BDB060412.sdf
Basic Properties
Compound ID
E3L060412
Internal ID
BDB060412
Molecular formula
C23H32N2O2
Molecular weight
368.521000
Exact mass
368.246378
XLogP
3.5905
TPSA
44.7300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 26800.00000000 nM
1 activity record(s) imported
InChIKey
WQVBZUJMJLULDY-UHFFFAOYSA-N
SMILES
CN(Cc1ccccc1)CC(O)COc1cccc(CNC2CCCC2)c1
Aliases
BDBM50550144 (preferred) 1-[Benzyl(methyl)amino]-3-[3-[(cyclopentylamino)methyl]phenoxy]propan-2-ol (source_name) BDBM50550144 (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:BDBM50550144 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50550144 Open - 10.1021/acsmedchemlett.5b00380 PMID: 26985292
PubChem CID162654729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccccc1)CC(O)COc1cccc(CNC2CCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060412/BDB060412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060412/BDB060412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060412/BDB060412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060412/BDB060412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060412/BDB060412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM50550144 IC50 26800 nM Low DOI: 10.1021/acsmedchemlett.5b00380
PMID: 26985292 		1