< Back to small molecule database

BDBM385079

E3L017316
Internal ID: BDB017316
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB017316/BDB017316.sdf
Basic Properties
Compound ID
E3L017316
Internal ID
BDB017316
Molecular formula
C23H29N5O
Molecular weight
391.519000
Exact mass
391.237211
XLogP
3.9418
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 215.00000000 nM
1 activity record(s) imported
InChIKey
OGPJOAYIAOEJAM-UHFFFAOYSA-N
SMILES
CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1
Aliases
BDBM385079 (preferred) 1-Isobutyl-N-(6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl)piperidine-4-carboxamide (source_name) BDBM385079 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM385079 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM385079 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID132056255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017316/BDB017316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017316/BDB017316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017316/BDB017316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017316/BDB017316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017316/BDB017316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM385079 IC50 215 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1