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BDBM50612939

E3L063139
Internal ID: BDB063139
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063139/BDB063139.sdf
Basic Properties
Compound ID
E3L063139
Internal ID
BDB063139
Molecular formula
C22H21FN8OS
Molecular weight
464.530000
Exact mass
464.154307
XLogP
3.2037
TPSA
100.0300
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1053.00000000 nM
1 activity record(s) imported
InChIKey
RJABMGKNVKJZHS-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
Aliases
BDBM50612939 (preferred) [2-[[4-(1,3-Benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone (source_name) BDBM50612939 (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:BDBM50612939 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612939 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171348088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063139/BDB063139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063139/BDB063139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063139/BDB063139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063139/BDB063139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063139/BDB063139.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:BDBM50612939 IC50 1053 nM Low DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1