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BDBM343710

E3L014972
Internal ID: BDB014972
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB014972/BDB014972.sdf
Basic Properties
Compound ID
E3L014972
Internal ID
BDB014972
Molecular formula
C25H34N2O2
Molecular weight
394.559000
Exact mass
394.262028
XLogP
3.9069
TPSA
44.7300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
TYTXRFZYZKRIJJ-UHFFFAOYSA-N
SMILES
OC(COc1cccc(CNC2CCCCC2)c1)CN1CCc2ccccc2C1
Aliases
BDBM343710 (preferred) 1-{3-[(cyclohexylamino)methyl]phenoxy}-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol (source_name) BDBM343710 (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:BDBM343710 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343710 Open - 10.7270/Q26975QQ
PubChem CID45198648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(COc1cccc(CNC2CCCCC2)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014972/BDB014972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014972/BDB014972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014972/BDB014972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014972/BDB014972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014972/BDB014972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343710 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1