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Gsk-626616

E3L063146
Internal ID: BDB063146
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063146/BDB063146.sdf
Basic Properties
Compound ID
E3L063146
Internal ID
BDB063146
Molecular formula
C18H10Cl2N4OS
Molecular weight
401.278000
Exact mass
399.995237
XLogP
5.0190
TPSA
67.2400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
RJPNRXFBYZVRIB-DHDCSXOGSA-N
SMILES
O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1
Aliases
BDBM50613085 (preferred) Gsk-626616 (source_name) BDBM50613085 (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:BDBM50613085 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613085 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID135416229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063146/BDB063146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063146/BDB063146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063146/BDB063146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063146/BDB063146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063146/BDB063146.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:BDBM50613085 IC50 16 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1