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BDBM343717

E3L014979
Internal ID: BDB014979
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014979/BDB014979.sdf
Basic Properties
Compound ID
E3L014979
Internal ID
BDB014979
Molecular formula
C22H23ClN2O3
Molecular weight
398.890000
Exact mass
398.139720
XLogP
3.9308
TPSA
58.7300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
IESMCCHMLJXGRQ-UHFFFAOYSA-N
SMILES
OC(COCc1cc(-c2ccc(Cl)cc2)no1)CN1CCc2ccccc2C1
Aliases
BDBM343717 (preferred) 1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343717 (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:BDBM343717 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343717 Open - 10.7270/Q26975QQ
PubChem CID90335137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COCc1cc(-c2ccc(Cl)cc2)no1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014979/BDB014979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014979/BDB014979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014979/BDB014979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014979/BDB014979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014979/BDB014979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343717 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1