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BDBM50631330

E3L064289
Internal ID: BDB064289
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064289/BDB064289.sdf
Basic Properties
Compound ID
E3L064289
Internal ID
BDB064289
Molecular formula
C27H29FN8O2S
Molecular weight
548.648000
Exact mass
548.211821
XLogP
4.1815
TPSA
107.4500
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
GAUZWGYSMSBRNQ-UHFFFAOYSA-N
SMILES
CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cn4)ncc3F)cc2s1
Aliases
BDBM50631330 (preferred) 1-[4-[6-[[4-[2-(Diethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (source_name) BDBM50631330 (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:BDBM50631330 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631330 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172443749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064289/BDB064289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064289/BDB064289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064289/BDB064289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064289/BDB064289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064289/BDB064289.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:BDBM50631330 IC50 15 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50631330 Kd 152 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1