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BDBM50612941

E3L063141
Internal ID: BDB063141
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063141/BDB063141.sdf
Basic Properties
Compound ID
E3L063141
Internal ID
BDB063141
Molecular formula
C20H17FN8OS
Molecular weight
436.476000
Exact mass
436.123006
XLogP
2.4714
TPSA
108.8200
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 695.00000000 nM
1 activity record(s) imported
InChIKey
CNOSJVZIGJFOCP-UHFFFAOYSA-N
SMILES
O=C(c1cnc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1
Aliases
BDBM50612941 (preferred) [2-[[4-(1,3-Benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone (source_name) BDBM50612941 (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:BDBM50612941 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612941 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171348455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cnc(Nc2ncc(F)c(-c3ccc4scnc4c3)n2)nc1)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063141/BDB063141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063141/BDB063141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063141/BDB063141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063141/BDB063141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063141/BDB063141.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:BDBM50612941 IC50 695 nM Moderate DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1