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BDBM343774

E3L015036
Internal ID: BDB015036
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015036/BDB015036.sdf
Basic Properties
Compound ID
E3L015036
Internal ID
BDB015036
Molecular formula
C24H23F2NO2
Molecular weight
395.449000
Exact mass
395.169685
XLogP
4.4298
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
BRFCGIVIHDNITB-UHFFFAOYSA-N
SMILES
OC(COc1cccc(-c2cccc(F)c2F)c1)CN1CCc2ccccc2C1
Aliases
BDBM343774 (preferred) 1-((2',3'-difluoro-[1,1'-biphenyl]-3-yl)amino)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2 (source_name) BDBM343774 (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:BDBM343774 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343774 Open - 10.7270/Q26975QQ
PubChem CID90335091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(-c2cccc(F)c2F)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015036/BDB015036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015036/BDB015036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015036/BDB015036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015036/BDB015036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015036/BDB015036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343774 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1