< Back to small molecule database

Cirtuvivint

E3L013246
Internal ID: BDB013246
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB013246/BDB013246.sdf
Basic Properties
Compound ID
E3L013246
Internal ID
BDB013246
Molecular formula
C24H25N7O
Molecular weight
427.512000
Exact mass
427.212058
XLogP
3.0344
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
BQWWOBKMDWACGC-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
Aliases
BDBM293424 (preferred) Cirtuvivint (source_name) BDBM293424 (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:BDBM293424 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM293424 Open - 10.7270/Q2HH6Q1V; 10.7270/Q2X92GJT PMID: 35872347; 36876904
PubChem CID132056570 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013246/BDB013246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013246/BDB013246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013246/BDB013246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013246/BDB013246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013246/BDB013246.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:BDBM293424 IC50 2 nM Very high DOI: 10.7270/Q2HH6Q1V
PMID: 35872347 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM293424 IC50 41 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1