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Cc-401

E3L049846
Internal ID: BDB049846
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049846/BDB049846.sdf
Basic Properties
Compound ID
E3L049846
Internal ID
BDB049846
Molecular formula
C22H24N6O
Molecular weight
388.475000
Exact mass
388.201159
XLogP
3.8797
TPSA
82.7200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 7923.00000000 nM
1 activity record(s) imported
InChIKey
XDJCLCLBSGGNKS-UHFFFAOYSA-N
SMILES
c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1
Aliases
BDBM50248942 (preferred) Cc-401 (source_name) BDBM50248942 (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:BDBM50248942 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248942 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID10430360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049846/BDB049846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049846/BDB049846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049846/BDB049846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049846/BDB049846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049846/BDB049846.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:BDBM50248942 IC50 7923 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1