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BDBM343979

E3L015238
Internal ID: BDB015238
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015238/BDB015238.sdf
Basic Properties
Compound ID
E3L015238
Internal ID
BDB015238
Molecular formula
C28H30N4O2
Molecular weight
454.574000
Exact mass
454.236876
XLogP
4.0124
TPSA
61.6000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
VAIDSUPAVKELPW-UHFFFAOYSA-N
SMILES
CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1
Aliases
BDBM343979 (preferred) N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-N-(3-(1-methyl-1H-benzo[d]imidazol-6-yl)phenyl)acetamide (source_name) BDBM343979 (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:BDBM343979 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343979 Open - 10.7270/Q26975QQ
PubChem CID86729307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015238/BDB015238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015238/BDB015238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015238/BDB015238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015238/BDB015238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015238/BDB015238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343979 IC50 <100 nM High DOI: 10.7270/Q26975QQ 1