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BDBM343840

E3L015100
Internal ID: BDB015100
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015100/BDB015100.sdf
Basic Properties
Compound ID
E3L015100
Internal ID
BDB015100
Molecular formula
C25H26ClNO3
Molecular weight
423.940000
Exact mass
423.160121
XLogP
4.8136
TPSA
41.9300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
RLIOLXJLPFGZKA-UHFFFAOYSA-N
SMILES
COc1ccc(Cl)cc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
Aliases
BDBM343840 (preferred) 1-((5'-chloro-2'-methoxy-[1,1'-biphenyl]-3-yl)oxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol (source_name) BDBM343840 (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:BDBM343840 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343840 Open - 10.7270/Q26975QQ
PubChem CID86729262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1-c1cccc(OCC(O)CN2CCc3ccccc3C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015100/BDB015100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015100/BDB015100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015100/BDB015100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015100/BDB015100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015100/BDB015100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343840 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1