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BDBM343758

E3L015020
Internal ID: BDB015020
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015020/BDB015020.sdf
Basic Properties
Compound ID
E3L015020
Internal ID
BDB015020
Molecular formula
C24H31NO2
Molecular weight
365.517000
Exact mass
365.235479
XLogP
4.5323
TPSA
32.7000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
MHRKVLMXYZWTQD-UHFFFAOYSA-N
SMILES
OC(COc1cccc(C2CCCCC2)c1)CN1CCc2ccccc2C1
Aliases
BDBM343758 (preferred) 1-(3-cyclohexylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (source_name) BDBM343758 (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:BDBM343758 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343758 Open - 10.7270/Q26975QQ
PubChem CID90335116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(C2CCCCC2)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015020/BDB015020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015020/BDB015020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015020/BDB015020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015020/BDB015020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015020/BDB015020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343758 IC50 5500 nM Low DOI: 10.7270/Q26975QQ 1