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BDBM50134187

E3L046448
Internal ID: BDB046448
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046448/BDB046448.sdf
Basic Properties
Compound ID
E3L046448
Internal ID
BDB046448
Molecular formula
C23H26F2N4O2
Molecular weight
428.483000
Exact mass
428.202383
XLogP
3.5963
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
QCLXNOBXQUWUEW-UHFFFAOYSA-N
SMILES
COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1
Aliases
BDBM50134187 (preferred) 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide (source_name) BDBM50134187 (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:BDBM50134187 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50134187 Open - 10.1021/acs.jmedchem.5b01208 PMID: 26486317
PubChem CID71680628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046448/BDB046448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046448/BDB046448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046448/BDB046448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046448/BDB046448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046448/BDB046448.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:BDBM50134187 IC50 530 nM Moderate DOI: 10.1021/acs.jmedchem.5b01208
PMID: 26486317 		1