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BDBM343745

E3L015007
Internal ID: BDB015007
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015007/BDB015007.sdf
Basic Properties
Compound ID
E3L015007
Internal ID
BDB015007
Molecular formula
C24H33N3O
Molecular weight
379.548000
Exact mass
379.262363
XLogP
3.5499
TPSA
47.5300
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
YNVDQPSSKYZELW-UHFFFAOYSA-N
SMILES
OC(CNc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1
Aliases
BDBM343745 (preferred) 1-((3-((cyclopentylamino)methyl)phenyl)amino)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol (source_name) BDBM343745 (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:BDBM343745 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343745 Open - 10.7270/Q26975QQ
PubChem CID86729232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(CNc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015007/BDB015007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015007/BDB015007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015007/BDB015007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015007/BDB015007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015007/BDB015007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343745 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1