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BDBM50631318

E3L064277
Internal ID: BDB064277
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064277/BDB064277.sdf
Basic Properties
Compound ID
E3L064277
Internal ID
BDB064277
Molecular formula
C27H29N7O3S
Molecular weight
531.642000
Exact mass
531.205259
XLogP
4.8932
TPSA
113.4400
HBA / HBD
9 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RFTVTPBEBKDYNE-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM50631318 (preferred) Tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (source_name) BDBM50631318 (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:BDBM50631318 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631318 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172470944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064277/BDB064277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064277/BDB064277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064277/BDB064277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064277/BDB064277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064277/BDB064277.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:BDBM50631318 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1