PMID-sentid Pub_year Sent_text compound_name comp_offset prot_official_name organism prot_offset 30798053-2 2019 Two scaffolds, targeting AChE (tacrine) and GSK-3alpha/beta (valmerin) simultaneously, were assembled, using copper(I)-catalysed azide alkyne cycloaddition (CuAAC), to generate a new series of multifunctional ligands. valmerin 61-69 glycogen synthase kinase 3 alpha Homo sapiens 44-54 25142337-3 2014 Detailed MM-PBSA calculations revealed that the binding free energies of the valmerin-19 to GSK3beta/CDK5 were calculated to be -12.60 +- 2.28 kcal mol(-1) and -11.85 +- 2.54 kcal mol(-1), respectively, indicating that valmerin-19 has the potential to act as a dual inhibitor of GSK3beta/CDK5. valmerin 77-85 glycogen synthase kinase 3 beta Homo sapiens 92-100 25142337-3 2014 Detailed MM-PBSA calculations revealed that the binding free energies of the valmerin-19 to GSK3beta/CDK5 were calculated to be -12.60 +- 2.28 kcal mol(-1) and -11.85 +- 2.54 kcal mol(-1), respectively, indicating that valmerin-19 has the potential to act as a dual inhibitor of GSK3beta/CDK5. valmerin 77-85 cyclin dependent kinase 5 Homo sapiens 101-105 25142337-3 2014 Detailed MM-PBSA calculations revealed that the binding free energies of the valmerin-19 to GSK3beta/CDK5 were calculated to be -12.60 +- 2.28 kcal mol(-1) and -11.85 +- 2.54 kcal mol(-1), respectively, indicating that valmerin-19 has the potential to act as a dual inhibitor of GSK3beta/CDK5. valmerin 77-85 glycogen synthase kinase 3 beta Homo sapiens 279-287 25142337-3 2014 Detailed MM-PBSA calculations revealed that the binding free energies of the valmerin-19 to GSK3beta/CDK5 were calculated to be -12.60 +- 2.28 kcal mol(-1) and -11.85 +- 2.54 kcal mol(-1), respectively, indicating that valmerin-19 has the potential to act as a dual inhibitor of GSK3beta/CDK5. valmerin 77-85 cyclin dependent kinase 5 Homo sapiens 288-292 25142337-3 2014 Detailed MM-PBSA calculations revealed that the binding free energies of the valmerin-19 to GSK3beta/CDK5 were calculated to be -12.60 +- 2.28 kcal mol(-1) and -11.85 +- 2.54 kcal mol(-1), respectively, indicating that valmerin-19 has the potential to act as a dual inhibitor of GSK3beta/CDK5. valmerin 219-227 glycogen synthase kinase 3 beta Homo sapiens 92-100 25142337-3 2014 Detailed MM-PBSA calculations revealed that the binding free energies of the valmerin-19 to GSK3beta/CDK5 were calculated to be -12.60 +- 2.28 kcal mol(-1) and -11.85 +- 2.54 kcal mol(-1), respectively, indicating that valmerin-19 has the potential to act as a dual inhibitor of GSK3beta/CDK5. valmerin 219-227 cyclin dependent kinase 5 Homo sapiens 101-105