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BDBM621035

E3L031037
Internal ID: BDB031037
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031037/BDB031037.sdf
Basic Properties
Compound ID
E3L031037
Internal ID
BDB031037
Molecular formula
C25H27FN8OS
Molecular weight
506.611000
Exact mass
506.201257
XLogP
3.8747
TPSA
90.3800
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
AWBAKFAKVVKANT-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1
Aliases
BDBM621035 (preferred) [6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (source_name) BDBM621035 (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:BDBM621035 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621035 Open - 10.7270/Q27D3093
PubChem CID163183800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031037/BDB031037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031037/BDB031037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031037/BDB031037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031037/BDB031037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031037/BDB031037.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:BDBM621035 IC50 9 nM Very high DOI: 10.7270/Q27D3093 1