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BDBM595636

E3L029597
Internal ID: BDB029597
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029597/BDB029597.sdf
Basic Properties
Compound ID
E3L029597
Internal ID
BDB029597
Molecular formula
C26H28N6O3
Molecular weight
472.549000
Exact mass
472.222289
XLogP
2.0580
TPSA
101.9000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6.90000000 nM
1 activity record(s) imported
InChIKey
YKZDTNIWDJJWMK-UHFFFAOYSA-N
SMILES
CN1C(=O)CN(CC(O)CN2CCc3ccccc3C2)C(=O)c2cc(Nc3ccnnc3)ccc21
Aliases
BDBM595636 (preferred) 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-7-(pyridazin-4-ylamino)-3H-1,4-benzodiazepine-2,5-dione (source_name) BDBM595636 (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:BDBM595636 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595636 Open - 10.7270/Q28K7F1F
PubChem CID139467775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CN(CC(O)CN2CCc3ccccc3C2)C(=O)c2cc(Nc3ccnnc3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029597/BDB029597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029597/BDB029597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029597/BDB029597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029597/BDB029597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029597/BDB029597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595636 IC50 6.9 nM Very high DOI: 10.7270/Q28K7F1F 1