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BDBM343977

E3L015236
Internal ID: BDB015236
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB015236/BDB015236.sdf
Basic Properties
Compound ID
E3L015236
Internal ID
BDB015236
Molecular formula
C23H26N6O
Molecular weight
402.502000
Exact mass
402.216809
XLogP
2.7945
TPSA
82.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CKESWOOUZHJKRD-UHFFFAOYSA-N
SMILES
Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21
Aliases
BDBM343977 (preferred) 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (source_name) BDBM343977 (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:BDBM343977 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM343977 Open - 10.7270/Q26975QQ
PubChem CID86729304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015236/BDB015236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015236/BDB015236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015236/BDB015236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015236/BDB015236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015236/BDB015236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM343977 IC50 550 nM Moderate DOI: 10.7270/Q26975QQ 1