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BDBM595637

E3L029598
Internal ID: BDB029598
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029598/BDB029598.sdf
Basic Properties
Compound ID
E3L029598
Internal ID
BDB029598
Molecular formula
C26H30N6O2
Molecular weight
458.566000
Exact mass
458.243024
XLogP
2.5314
TPSA
84.8300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 9.60000000 nM
1 activity record(s) imported
InChIKey
WSRQQVFTQGYDIY-UHFFFAOYSA-N
SMILES
CN1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)c2cc(Nc3ccnnc3)ccc21
Aliases
BDBM595637 (preferred) 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-7-(pyridazin-4-ylamino)-2,3-dihydro-1,4-benzodiazepin-5-one (source_name) BDBM595637 (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:BDBM595637 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595637 Open - 10.7270/Q28K7F1F
PubChem CID139467893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CC(O)CN2CCc3ccccc3C2)C(=O)c2cc(Nc3ccnnc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029598/BDB029598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029598/BDB029598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029598/BDB029598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029598/BDB029598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029598/BDB029598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595637 IC50 9.6 nM Very high DOI: 10.7270/Q28K7F1F 1