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BDBM50631310

E3L064269
Internal ID: BDB064269
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064269/BDB064269.sdf
Basic Properties
Compound ID
E3L064269
Internal ID
BDB064269
Molecular formula
C27H31FN8O2S2
Molecular weight
582.731000
Exact mass
582.199542
XLogP
4.4627
TPSA
116.2400
HBA / HBD
10 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 9681.00000000 nM
1 activity record(s) imported
InChIKey
RXENMVDAMFHABF-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
Aliases
BDBM50631310 (preferred) N-cyclopentyl-6-[5-fluoro-2-[[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-1,3-benzothiazol-2-amine (source_name) BDBM50631310 (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:BDBM50631310 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631310 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064269/BDB064269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064269/BDB064269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064269/BDB064269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064269/BDB064269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064269/BDB064269.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:BDBM50631310 IC50 9681 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1