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BDBM595634

E3L029595
Internal ID: BDB029595
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB029595/BDB029595.sdf
Basic Properties
Compound ID
E3L029595
Internal ID
BDB029595
Molecular formula
C24H27N5O4
Molecular weight
449.511000
Exact mass
449.206304
XLogP
2.3754
TPSA
103.9600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
NENINCVAVDXELX-HXUWFJFHSA-N
SMILES
Cc1nnc(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)o1
Aliases
BDBM595634 (preferred) 4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (source_name) BDBM595634 (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:BDBM595634 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595634 Open - 10.7270/Q28K7F1F
PubChem CID139468036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CCO3)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029595/BDB029595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029595/BDB029595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029595/BDB029595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029595/BDB029595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029595/BDB029595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM595634 IC50 20 nM High DOI: 10.7270/Q28K7F1F 1