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BDBM50538084

E3L059810
Internal ID: BDB059810
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB059810/BDB059810.sdf
Basic Properties
Compound ID
E3L059810
Internal ID
BDB059810
Molecular formula
C25H27FN6O4
Molecular weight
494.527000
Exact mass
494.207782
XLogP
3.6004
TPSA
143.5600
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1577.00000000 nM
1 activity record(s) imported
InChIKey
UZIATSFXNVOVFE-OAHLLOKOSA-N
SMILES
CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1
Aliases
BDBM50538084 (preferred) (R)-1-(3-(3-Amino-6-(2-fluoro-5-isopropoxyphenyl)pyrazine-2-carboxamido)pyridin-4-yl)piperidine-3-carboxylic acid (source_name) BDBM50538084 (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:BDBM50538084 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538084 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID139600315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059810/BDB059810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059810/BDB059810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059810/BDB059810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059810/BDB059810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059810/BDB059810.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:BDBM50538084 IC50 1577 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1