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BDBM343957

E3L015216
Internal ID: BDB015216
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015216/BDB015216.sdf
Basic Properties
Compound ID
E3L015216
Internal ID
BDB015216
Molecular formula
C29H33N5O2
Molecular weight
483.616000
Exact mass
483.263425
XLogP
4.2809
TPSA
75.4400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
AQHMNBGTWVHMHJ-UHFFFAOYSA-N
SMILES
OC(CNc1cc(-c2ccc3ncn(C4CCOCC4)c3c2)ccn1)CN1CCc2ccccc2C1
Aliases
BDBM343957 (preferred) 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((4-(1-(tetrahydro-2H-pyran-4-yl)-1H-benzo[d]imidazol-6-yl)pyridin-2-yl)amino)propan-2-ol (source_name) BDBM343957 (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:BDBM343957 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343957 Open - 10.7270/Q26975QQ
PubChem CID86729295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OC(CNc1cc(-c2ccc3ncn(C4CCOCC4)c3c2)ccn1)CN1CCc2ccccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015216/BDB015216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015216/BDB015216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015216/BDB015216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015216/BDB015216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015216/BDB015216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343957 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1