< Back to small molecule database

BDBM595647

E3L029608
Internal ID: BDB029608
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029608/BDB029608.sdf
Basic Properties
Compound ID
E3L029608
Internal ID
BDB029608
Molecular formula
C30H38N4O4
Molecular weight
518.658000
Exact mass
518.289306
XLogP
2.8942
TPSA
85.3500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
NKXXIBBZIQBPSY-UHFFFAOYSA-N
SMILES
CC(=O)N1C2CCC1CC(Nc1ccc3c(c1)C(=O)N(CC(O)CN1CCc4ccccc4C1)CCO3)C2
Aliases
BDBM595647 (preferred) 7-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM595647 (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:BDBM595647 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595647 Open - 10.7270/Q28K7F1F
PubChem CID153342893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C2CCC1CC(Nc1ccc3c(c1)C(=O)N(CC(O)CN1CCc4ccccc4C1)CCO3)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029608/BDB029608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029608/BDB029608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029608/BDB029608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029608/BDB029608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029608/BDB029608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595647 IC50 195 nM Moderate DOI: 10.7270/Q28K7F1F 1