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BDBM246383

E3L012021
Internal ID: BDB012021
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB012021/BDB012021.sdf
Basic Properties
Compound ID
E3L012021
Internal ID
BDB012021
Molecular formula
C18H14FN5O2S
Molecular weight
383.408000
Exact mass
383.085224
XLogP
4.1026
TPSA
93.0100
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3.20000000 nM
3 activity record(s) imported
InChIKey
RYBNARZBIXTFJS-CAPFRKAQSA-N
SMILES
[H]/N=C(/OC)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1
Aliases
BDBM246383 (preferred) BDBM246383 (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:BDBM246383 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM246383 Open - 10.1021/acs.jmedchem.6b01083; 10.1016/j.ejmech.2021.113299; 10.7270/Q2X92GJT PMID: 27766861; 33636538; 36876904
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [H]/N=C(/OC)c1nc2ccc3ncnc(Nc4ccc(OC)cc4F)c3c2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012021/BDB012021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012021/BDB012021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012021/BDB012021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012021/BDB012021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012021/BDB012021.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:BDBM246383 IC50 3.2 nM Very high DOI: 10.1021/acs.jmedchem.6b01083
PMID: 27766861 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM246383 IC50 323 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM246383 IC50 >3000 nM Low DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1