< Back to small molecule database

BDBM595633

E3L029594
Internal ID: BDB029594
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029594/BDB029594.sdf
Basic Properties
Compound ID
E3L029594
Internal ID
BDB029594
Molecular formula
C25H29N5O3
Molecular weight
447.539000
Exact mass
447.227040
XLogP
2.4175
TPSA
82.8600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 9.90000000 nM
1 activity record(s) imported
InChIKey
VJKMQGVETATWJV-OAQYLSRUSA-N
SMILES
Cn1nccc1Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CCO2
Aliases
BDBM595633 (preferred) 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(2-methylpyrazol-3-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM595633 (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:BDBM595633 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595633 Open - 10.7270/Q28K7F1F
PubChem CID139467934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nccc1Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029594/BDB029594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029594/BDB029594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029594/BDB029594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029594/BDB029594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029594/BDB029594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595633 IC50 9.9 nM Very high DOI: 10.7270/Q28K7F1F 1