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BDBM50612915

E3L063115
Internal ID: BDB063115
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063115/BDB063115.sdf
Basic Properties
Compound ID
E3L063115
Internal ID
BDB063115
Molecular formula
C25H29N7S
Molecular weight
459.623000
Exact mass
459.220515
XLogP
4.7263
TPSA
70.0700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1474.00000000 nM
1 activity record(s) imported
InChIKey
ZFAPXKAPLUYPFO-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
Aliases
BDBM50612915 (preferred) 4-(1,3-benzothiazol-5-yl)-5-methyl-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (source_name) BDBM50612915 (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:BDBM50612915 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612915 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171352272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2scnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063115/BDB063115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063115/BDB063115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063115/BDB063115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063115/BDB063115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063115/BDB063115.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:BDBM50612915 IC50 1474 nM Low DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1