< Back to small molecule database

BDBM50631311

E3L064270
Internal ID: BDB064270
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064270/BDB064270.sdf
Basic Properties
Compound ID
E3L064270
Internal ID
BDB064270
Molecular formula
C28H29FN8O2S
Molecular weight
560.659000
Exact mass
560.211821
XLogP
4.6898
TPSA
116.2400
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
APUCDYGQESMCLF-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
Aliases
BDBM50631311 (preferred) 1-[4-[6-[[4-[2-(Cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]ethanone (source_name) BDBM50631311 (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:BDBM50631311 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631311 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172455585 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064270/BDB064270.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064270/BDB064270.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064270/BDB064270.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064270/BDB064270.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064270/BDB064270.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:BDBM50631311 IC50 85 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1