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GSK-3 inhibitor 4

E3L063576
Internal ID: BDB063576
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB063576/BDB063576.sdf
Basic Properties
Compound ID
E3L063576
Internal ID
BDB063576
Molecular formula
C22H15F2N5O
Molecular weight
403.392000
Exact mass
403.124467
XLogP
4.8127
TPSA
79.8000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
UWQKULXATKCNBV-UHFFFAOYSA-N
SMILES
O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1
Aliases
BDBM50622458 (preferred) GSK-3 inhibitor 4 (source_name) BDBM50622458 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622458 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622458 Open - 10.1021/acs.jmedchem.3c00364 PMID: 37235865
PubChem CID134556675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063576/BDB063576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063576/BDB063576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063576/BDB063576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063576/BDB063576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063576/BDB063576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50622458 IC50 >2000 nM Low DOI: 10.1021/acs.jmedchem.3c00364
PMID: 37235865 		1