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BDBM343768

E3L015030
Internal ID: BDB015030
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015030/BDB015030.sdf
Basic Properties
Compound ID
E3L015030
Internal ID
BDB015030
Molecular formula
C25H23ClF3NO2
Molecular weight
461.911000
Exact mass
461.136941
XLogP
5.8238
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KGYMXUYYAMJHKB-UHFFFAOYSA-N
SMILES
OC(COc1cccc(-c2cc(C(F)(F)F)ccc2Cl)c1)CN1CCc2ccccc2C1
Aliases
BDBM343768 (preferred) 1-((2'-chloro-5'-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)oxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol (source_name) BDBM343768 (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:BDBM343768 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343768 Open - 10.7270/Q26975QQ
PubChem CID86729239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(-c2cc(C(F)(F)F)ccc2Cl)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015030/BDB015030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015030/BDB015030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015030/BDB015030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015030/BDB015030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015030/BDB015030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343768 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1