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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'carter' and Initial = 'hl'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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PubMed
0.00000600 -82.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.0000130 -80.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
0.0000150 -80.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.000165 -74.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.000220 -73.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.000240 -73.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.000420 -71.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
0.000750 -70.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.00120 -69.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00170 -68.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.00200 -67.9n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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0.00240 -67.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00260 -67.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.00340 -66.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)
BDBM4689
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
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PubMed
0.00390 -66.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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PubMed
0.00430 -66.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)
BDBM4688
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
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0.00460 -65.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)
BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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PubMed
0.0250 -61.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)
BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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PubMed
0.0270 -61.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM4687
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
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0.0544 -59.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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PubMed
0.0570 -59.5n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V]


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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PubMed
2.30 -50.1n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V]


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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PubMed
4.90 -48.2n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M]


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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PubMed
58 -42.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...


Biochemistry 43: 14500-7 (2004)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q25M63WJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27730
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(4-methoxyphenyl)-2-...)
Show SMILES COc1ccc(cc1)-c1ccc(C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)c(NC(=O)Nc2c(C)cc(C)cc2C)c1 |r|
Show InChI InChI=1S/C32H39N3O6/c1-18-15-19(2)27(20(3)16-18)35-31(39)33-26-17-23(22-9-12-24(40-8)13-10-22)11-14-25(26)29(36)34-28(30(37)38)21(4)41-32(5,6)7/h9-17,21,28H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t21-,28+/m1/s1
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n/an/a 3n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27747
PNG
((2S,3R)-3-(tert-butoxy)-2-{[2-({[4-(cyclopropylmet...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(cc1NC(=O)Nc1c(C)cc(CC2CC2)cc1C)-c1cccc(F)c1)C(O)=O |r|
Show InChI InChI=1S/C34H40FN3O5/c1-19-14-23(16-22-10-11-22)15-20(2)29(19)38-33(42)36-28-18-25(24-8-7-9-26(35)17-24)12-13-27(28)31(39)37-30(32(40)41)21(3)43-34(4,5)6/h7-9,12-15,17-18,21-22,30H,10-11,16H2,1-6H3,(H,37,39)(H,40,41)(H2,36,38,42)/t21-,30+/m1/s1
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n/an/a 3n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27745
PNG
((2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-pr...)
Show SMILES CCCc1cc(C)c(NC(=O)Nc2cc(ccc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)-c2ccc(OC)cc2)c(C)c1 |r|
Show InChI InChI=1S/C34H43N3O6/c1-9-10-23-17-20(2)29(21(3)18-23)37-33(41)35-28-19-25(24-11-14-26(42-8)15-12-24)13-16-27(28)31(38)36-30(32(39)40)22(4)43-34(5,6)7/h11-19,22,30H,9-10H2,1-8H3,(H,36,38)(H,39,40)(H2,35,37,41)/t22-,30+/m1/s1
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n/an/a 4n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27746
PNG
((2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-pr...)
Show SMILES CCCc1cc(C)c(NC(=O)Nc2cc(ccc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)-c2cccc(F)c2)c(C)c1 |r|
Show InChI InChI=1S/C33H40FN3O5/c1-8-10-22-15-19(2)28(20(3)16-22)37-32(41)35-27-18-24(23-11-9-12-25(34)17-23)13-14-26(27)30(38)36-29(31(39)40)21(4)42-33(5,6)7/h9,11-18,21,29H,8,10H2,1-7H3,(H,36,38)(H,39,40)(H2,35,37,41)/t21-,29+/m1/s1
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n/an/a 4n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27743
PNG
((2S,3R)-3-(tert-butoxy)-2-{[2-({[4-(cyclopropylmet...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(CC2CC2)cc1C)C(O)=O |r|
Show InChI InChI=1S/C28H36FN3O5/c1-15-11-19(13-18-7-8-18)12-16(2)23(15)32-27(36)30-22-14-20(29)9-10-21(22)25(33)31-24(26(34)35)17(3)37-28(4,5)6/h9-12,14,17-18,24H,7-8,13H2,1-6H3,(H,31,33)(H,34,35)(H2,30,32,36)/t17-,24+/m1/s1
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n/an/a 4n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256329
PNG
(1-(3-(3-mesitylureido)-2-naphthamido)cyclooctaneca...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(CCCCCCC2)C(O)=O)c(C)c1
Show InChI InChI=1S/C30H35N3O4/c1-19-15-20(2)26(21(3)16-19)32-29(37)31-25-18-23-12-8-7-11-22(23)17-24(25)27(34)33-30(28(35)36)13-9-5-4-6-10-14-30/h7-8,11-12,15-18H,4-6,9-10,13-14H2,1-3H3,(H,33,34)(H,35,36)(H2,31,32,37)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50255975
PNG
((S)-2-cyclohexyl-2-(3-(3-(2,6-dichloro-4-(trifluor...)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cc(OC(F)(F)F)cc1Cl)C1CCCCC1 |r|
Show InChI InChI=1S/C27H24Cl2F3N3O5/c28-19-12-17(40-27(30,31)32)13-20(29)23(19)35-26(39)33-21-11-16-9-5-4-8-15(16)10-18(21)24(36)34-22(25(37)38)14-6-2-1-3-7-14/h4-5,8-14,22H,1-3,6-7H2,(H,34,36)(H,37,38)(H2,33,35,39)/t22-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50255977
PNG
((S)-2-cyclohexyl-2-(3-(3-mesitylureido)-2-naphtham...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](C2CCCCC2)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C29H33N3O4/c1-17-13-18(2)25(19(3)14-17)32-29(36)30-24-16-22-12-8-7-11-21(22)15-23(24)27(33)31-26(28(34)35)20-9-5-4-6-10-20/h7-8,11-16,20,26H,4-6,9-10H2,1-3H3,(H,31,33)(H,34,35)(H2,30,32,36)/t26-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27726
PNG
((2S,3R)-3-(tert-butoxy)-2-[(3-{[(2,4,6-trimethylph...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(O)=O |r|
Show InChI InChI=1S/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1
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n/an/a 7n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27734
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(4-fluorophenyl)-2-{...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(cc1NC(=O)Nc1c(C)cc(C)cc1C)-c1ccc(F)cc1)C(O)=O |r|
Show InChI InChI=1S/C31H36FN3O5/c1-17-14-18(2)26(19(3)15-17)35-30(39)33-25-16-22(21-8-11-23(32)12-9-21)10-13-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1
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n/an/a 7n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27744
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)...)
Show SMILES CCCc1cc(C)c(NC(=O)Nc2cc(ccc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)-c2ccc(F)c(F)c2)c(C)c1 |r|
Show InChI InChI=1S/C33H39F2N3O5/c1-8-9-21-14-18(2)28(19(3)15-21)38-32(42)36-27-17-23(22-11-13-25(34)26(35)16-22)10-12-24(27)30(39)37-29(31(40)41)20(4)43-33(5,6)7/h10-17,20,29H,8-9H2,1-7H3,(H,37,39)(H,40,41)(H2,36,38,42)/t20-,29+/m1/s1
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n/an/a 7n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27731
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(3-methoxyphenyl)-2-...)
Show SMILES COc1cccc(c1)-c1ccc(C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)c(NC(=O)Nc2c(C)cc(C)cc2C)c1 |r|
Show InChI InChI=1S/C32H39N3O6/c1-18-14-19(2)27(20(3)15-18)35-31(39)33-26-17-23(22-10-9-11-24(16-22)40-8)12-13-25(26)29(36)34-28(30(37)38)21(4)41-32(5,6)7/h9-17,21,28H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t21-,28+/m1/s1
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n/an/a 8n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27742
PNG
((2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-pr...)
Show SMILES CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C27H36FN3O5/c1-8-9-18-12-15(2)22(16(3)13-18)31-26(35)29-21-14-19(28)10-11-20(21)24(32)30-23(25(33)34)17(4)36-27(5,6)7/h10-14,17,23H,8-9H2,1-7H3,(H,30,32)(H,33,34)(H2,29,31,35)/t17-,23+/m1/s1
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n/an/a 10n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27729
PNG
((2S,3R)-3-(tert-butoxy)-2-[(4-phenyl-2-{[(2,4,6-tr...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(cc1NC(=O)Nc1c(C)cc(C)cc1C)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C31H37N3O5/c1-18-15-19(2)26(20(3)16-18)34-30(38)32-25-17-23(22-11-9-8-10-12-22)13-14-24(25)28(35)33-27(29(36)37)21(4)39-31(5,6)7/h8-17,21,27H,1-7H3,(H,33,35)(H,36,37)(H2,32,34,38)/t21-,27+/m1/s1
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n/an/a 10n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256169
PNG
((S)-2-cyclohexyl-2-(3-(3-mesitylureido)-2-naphtham...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@](C)(C2CCCCC2)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27735
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(cc1NC(=O)Nc1c(C)cc(C)cc1C)-c1ccc(F)c(F)c1)C(O)=O |r|
Show InChI InChI=1S/C31H35F2N3O5/c1-16-12-17(2)26(18(3)13-16)36-30(40)34-25-15-21(20-9-11-23(32)24(33)14-20)8-10-22(25)28(37)35-27(29(38)39)19(4)41-31(5,6)7/h8-15,19,27H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t19-,27+/m1/s1
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n/an/a 13n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256071
PNG
(2-(4,4-difluorocyclohexyl)-2-(3-(3-mesitylureido)-...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C2CCC(F)(F)CC2)C(O)=O)c(C)c1
Show InChI InChI=1S/C29H31F2N3O4/c1-16-12-17(2)24(18(3)13-16)34-28(38)32-23-15-21-7-5-4-6-20(21)14-22(23)26(35)33-25(27(36)37)19-8-10-29(30,31)11-9-19/h4-7,12-15,19,25H,8-11H2,1-3H3,(H,33,35)(H,36,37)(H2,32,34,38)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27740
PNG
((2S)-2-cyclohexyl-2-{[2-({[4-(cyclopropylmethyl)-2...)
Show SMILES Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@@H](C1CCCCC1)C(O)=O |r|
Show InChI InChI=1S/C28H34FN3O4/c1-16-12-19(14-18-8-9-18)13-17(2)24(16)32-28(36)30-23-15-21(29)10-11-22(23)26(33)31-25(27(34)35)20-6-4-3-5-7-20/h10-13,15,18,20,25H,3-9,14H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1
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n/an/a 13n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256012
PNG
((S)-2-cyclopentyl-2-(3-(3-mesitylureido)-2-naphtha...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@@H](C2CCCC2)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C28H31N3O4/c1-16-12-17(2)24(18(3)13-16)31-28(35)29-23-15-21-11-7-6-10-20(21)14-22(23)26(32)30-25(27(33)34)19-8-4-5-9-19/h6-7,10-15,19,25H,4-5,8-9H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t25-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256330
PNG
(1-(3-(3-mesitylureido)-2-naphthamido)cyclodecaneca...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(CCCCCCCCC2)C(O)=O)c(C)c1
Show InChI InChI=1S/C32H39N3O4/c1-21-17-22(2)28(23(3)18-21)34-31(39)33-27-20-25-14-10-9-13-24(25)19-26(27)29(36)35-32(30(37)38)15-11-7-5-4-6-8-12-16-32/h9-10,13-14,17-20H,4-8,11-12,15-16H2,1-3H3,(H,35,36)(H,37,38)(H2,33,34,39)
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27733
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(3-fluorophenyl)-2-{...)
Show SMILES C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccc(cc1NC(=O)Nc1c(C)cc(C)cc1C)-c1cccc(F)c1)C(O)=O |r|
Show InChI InChI=1S/C31H36FN3O5/c1-17-13-18(2)26(19(3)14-17)35-30(39)33-25-16-22(21-9-8-10-23(32)15-21)11-12-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1
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n/an/a 15n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27739
PNG
((2S)-2-cyclohexyl-2-[(2-{[(2,6-dimethyl-4-propylph...)
Show SMILES CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@@H](C2CCCCC2)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C27H34FN3O4/c1-4-8-18-13-16(2)23(17(3)14-18)31-27(35)29-22-15-20(28)11-12-21(22)25(32)30-24(26(33)34)19-9-6-5-7-10-19/h11-15,19,24H,4-10H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
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n/an/a 19n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50243599
PNG
((S)-2-cyclohexyl-2-(2-(3-(2,6-dichlorophenyl)ureid...)
Show SMILES OC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1 |r|
Show InChI InChI=1S/C26H25Cl2N3O4/c27-19-11-6-12-20(28)23(19)31-26(35)29-21-14-17-10-5-4-9-16(17)13-18(21)24(32)30-22(25(33)34)15-7-2-1-3-8-15/h4-6,9-15,22H,1-3,7-8H2,(H,30,32)(H,33,34)(H2,29,31,35)/t22-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256393
PNG
(2-(3-(3-mesitylureido)-2-naphthamido)-1,2,3,4-tetr...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(CCc3ccccc3C2)C(O)=O)c(C)c1
Show InChI InChI=1S/C32H31N3O4/c1-19-14-20(2)28(21(3)15-19)34-31(39)33-27-17-24-10-6-5-9-23(24)16-26(27)29(36)35-32(30(37)38)13-12-22-8-4-7-11-25(22)18-32/h4-11,14-17H,12-13,18H2,1-3H3,(H,35,36)(H,37,38)(H2,33,34,39)
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n/an/a 27n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM27732
PNG
((2S,3R)-3-(tert-butoxy)-2-{[4-(2-methoxyphenyl)-2-...)
Show SMILES COc1ccccc1-c1ccc(C(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(O)=O)c(NC(=O)Nc2c(C)cc(C)cc2C)c1 |r|
Show InChI InChI=1S/C32H39N3O6/c1-18-15-19(2)27(20(3)16-18)35-31(39)33-25-17-22(23-11-9-10-12-26(23)40-8)13-14-24(25)29(36)34-28(30(37)38)21(4)41-32(5,6)7/h9-17,21,28H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t21-,28+/m1/s1
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n/an/a 28n/an/an/an/a7.625



GSK



Assay Description
An enzymatic assay was developed to measure the response of the activated form of glycogen phosphorylase to small molecule compounds. The assay was t...


Bioorg Med Chem Lett 19: 1177-82 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.085
BindingDB Entry DOI: 10.7270/Q22805ZM
More data for this
Ligand-Target Pair
Glycogen phosphorylase, liver form


(Homo sapiens (Human))
BDBM50256328
PNG
(1-(3-(3-mesitylureido)-2-naphthamido)cycloheptanec...)
Show SMILES Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(CCCCCC2)C(O)=O)c(C)c1
Show InChI InChI=1S/C29H33N3O4/c1-18-14-19(2)25(20(3)15-18)31-28(36)30-24-17-22-11-7-6-10-21(22)16-23(24)26(33)32-29(27(34)35)12-8-4-5-9-13-29/h6-7,10-11,14-17H,4-5,8-9,12-13H2,1-3H3,(H,32,33)(H,34,35)(H2,30,31,36)
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n/an/a 36n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose


Bioorg Med Chem Lett 19: 976-80 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.085
BindingDB Entry DOI: 10.7270/Q26T0MGG
More data for this
Ligand-Target Pair
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