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GSK-3|A inhibitor 13

E3L030320
Internal ID: BDB030320
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB030320/BDB030320.sdf
Basic Properties
Compound ID
E3L030320
Internal ID
BDB030320
Molecular formula
C23H22N6O2
Molecular weight
414.469000
Exact mass
414.180424
XLogP
3.2687
TPSA
84.6500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
MENVSADYTLLXLP-UHFFFAOYSA-N
SMILES
CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1
Aliases
BDBM610463 (preferred) GSK-3|A inhibitor 13 (source_name) BDBM610463 (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:BDBM610463 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM610463 Open - 10.7270/Q2W95FFW PMID: 36950863
PubChem CID134551592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030320/BDB030320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030320/BDB030320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030320/BDB030320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030320/BDB030320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030320/BDB030320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM610463 IC50 >2000 nM Low DOI: 10.7270/Q2W95FFW
PMID: 36950863 		1