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BDBM50612935

E3L063135
Internal ID: BDB063135
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063135/BDB063135.sdf
Basic Properties
Compound ID
E3L063135
Internal ID
BDB063135
Molecular formula
C24H22FN7O3S
Molecular weight
507.551000
Exact mass
507.148887
XLogP
3.9453
TPSA
113.4400
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
WMCRINFSROJMPG-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
Aliases
BDBM50612935 (preferred) Ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (source_name) BDBM50612935 (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:BDBM50612935 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612935 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171350237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063135/BDB063135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063135/BDB063135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063135/BDB063135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063135/BDB063135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063135/BDB063135.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:BDBM50612935 IC50 29 nM High DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1