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BDBM50631323

E3L064282
Internal ID: BDB064282
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064282/BDB064282.sdf
Basic Properties
Compound ID
E3L064282
Internal ID
BDB064282
Molecular formula
C25H27N7O2S
Molecular weight
489.605000
Exact mass
489.194694
XLogP
4.0667
TPSA
96.3700
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
TVFRQMDXVITFRI-UHFFFAOYSA-N
SMILES
COc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM50631323 (preferred) [6-[[4-(1,3-Benzothiazol-6-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (source_name) BDBM50631323 (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:BDBM50631323 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631323 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172458444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064282/BDB064282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064282/BDB064282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064282/BDB064282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064282/BDB064282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064282/BDB064282.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:BDBM50631323 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1