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BDBM343736

E3L014998
Internal ID: BDB014998
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014998/BDB014998.sdf
Basic Properties
Compound ID
E3L014998
Internal ID
BDB014998
Molecular formula
C26H36N2O4
Molecular weight
440.584000
Exact mass
440.267508
XLogP
3.5340
TPSA
63.1900
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 40000.00000000 nM
2 activity record(s) imported
InChIKey
DWUWWPGCKJJQRU-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1OC)CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2
Aliases
BDBM343736 (preferred) 1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343736 (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:BDBM343736 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343736 Open - 10.7270/Q26975QQ; 10.1021/acsmedchemlett.5b00380 PMID: 26985292
PubChem CID90335429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)CN(CC(O)COc1cccc(CNC3CCCC3)c1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014998/BDB014998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014998/BDB014998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014998/BDB014998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014998/BDB014998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014998/BDB014998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343736 IC50 >50000 nM Low DOI: 10.1021/acsmedchemlett.5b00380
PMID: 26985292 		1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343736 IC50 >40000 nM Low DOI: 10.7270/Q26975QQ 1