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Compile Data Set for Download or QSAR

Found 513 hits with Last Name = 'bethell' and Initial = 'r'   
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
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182669
PNG
((S)-3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6,8-dif...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C[C@@H]3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)/t21-/m0/s1
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4n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182665
PNG
((R)-3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6,8-dif...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C[C@H]3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)/t21-/m1/s1
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7n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182666
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-8-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3c(F)cc4c(c3Cl)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C34H38ClFN6O5/c1-3-21-16-22(7-6-20(21)2)37-27-18-28(43)41(34(47)38-27)11-5-4-10-39-12-14-40(15-13-39)31-26(36)17-24-30(29(31)35)42(23-8-9-23)19-25(32(24)44)33(45)46/h6-7,16-19,23,37H,3-5,8-15H2,1-2H3,(H,38,47)(H,45,46)
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10n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182667
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6,8-difluor...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3CO)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O6/c1-3-21-14-22(7-6-20(21)2)38-28-16-29(45)42(35(49)39-28)11-5-4-10-40-12-13-41(17-24(40)19-44)32-27(36)15-25-31(30(32)37)43(23-8-9-23)18-26(33(25)46)34(47)48/h6-7,14-16,18,23-24,38,44H,3-5,8-13,17,19H2,1-2H3,(H,39,49)(H,47,48)
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11n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182662
PNG
((S)-3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluor...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C[C@@H]3C)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H41FN6O5/c1-4-23-15-24(8-7-21(23)2)37-31-18-32(43)41(35(47)38-31)12-6-5-11-39-13-14-40(19-22(39)3)30-17-29-26(16-28(30)36)33(44)27(34(45)46)20-42(29)25-9-10-25/h7-8,15-18,20,22,25,37H,4-6,9-14,19H2,1-3H3,(H,38,47)(H,45,46)/t22-/m0/s1
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11n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182674
PNG
((R)-3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluor...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(C[C@H]3C)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H41FN6O5/c1-4-23-15-24(8-7-21(23)2)37-31-18-32(43)41(35(47)38-31)12-6-5-11-39-13-14-40(19-22(39)3)30-17-29-26(16-28(30)36)33(44)27(34(45)46)20-42(29)25-9-10-25/h7-8,15-18,20,22,25,37H,4-6,9-14,19H2,1-3H3,(H,38,47)(H,45,46)/t22-/m1/s1
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12n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182659
PNG
(3-{4-[1-(1-tert-butyl-3-carboxy-4-oxo-6-fluoro-7-q...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C(C)(C)C)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H43FN6O5/c1-6-23-17-24(10-9-22(23)2)37-30-20-31(43)41(34(47)38-30)12-8-7-11-39-13-15-40(16-14-39)29-19-28-25(18-27(29)36)32(44)26(33(45)46)21-42(28)35(3,4)5/h9-10,17-21,37H,6-8,11-16H2,1-5H3,(H,38,47)(H,45,46)
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13n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182663
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-8-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3c(F)cc4c(c3OC)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H41FN6O6/c1-4-22-17-23(8-7-21(22)2)37-28-19-29(43)41(35(47)38-28)12-6-5-11-39-13-15-40(16-14-39)31-27(36)18-25-30(33(31)48-3)42(24-9-10-24)20-26(32(25)44)34(45)46/h7-8,17-20,24,37H,4-6,9-16H2,1-3H3,(H,38,47)(H,45,46)
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14n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182673
PNG
(3-{4-[1-(1-(4-fluorophenyl)-3-carboxy-4-oxo-6-fluo...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)-c3ccc(F)cc3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C37H38F2N6O5/c1-3-24-18-26(9-6-23(24)2)40-33-21-34(46)44(37(50)41-33)13-5-4-12-42-14-16-43(17-15-42)32-20-31-28(19-30(32)39)35(47)29(36(48)49)22-45(31)27-10-7-25(38)8-11-27/h6-11,18-22,40H,3-5,12-17H2,1-2H3,(H,41,50)(H,48,49)
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17n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182676
PNG
(3-{4-[1-(1-{2,4-difluorophenyl}-3-carboxy-4-oxo-6-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)-c3ccc(F)cc3F)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C37H37F3N6O5/c1-3-23-16-25(8-6-22(23)2)41-33-20-34(47)45(37(51)42-33)11-5-4-10-43-12-14-44(15-13-43)32-19-31-26(18-29(32)40)35(48)27(36(49)50)21-46(31)30-9-7-24(38)17-28(30)39/h6-9,16-21,41H,3-5,10-15H2,1-2H3,(H,42,51)(H,49,50)
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18n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182672
PNG
(1-ethyl-7-(4-(4-(4-(3-ethyl-4-methylphenylamino)-2...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3nc4n(CC)cc(C(O)=O)c(=O)c4cc3F)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C32H38FN7O5/c1-4-21-16-22(9-8-20(21)3)34-26-18-27(41)40(32(45)35-26)11-7-6-10-37-12-14-39(15-13-37)30-25(33)17-23-28(42)24(31(43)44)19-38(5-2)29(23)36-30/h8-9,16-19,34H,4-7,10-15H2,1-3H3,(H,35,45)(H,43,44)
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18n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182671
PNG
(3-{5-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCCN3CCN(CC3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H41FN6O5/c1-3-23-17-24(8-7-22(23)2)37-31-20-32(43)41(35(47)38-31)12-6-4-5-11-39-13-15-40(16-14-39)30-19-29-26(18-28(30)36)33(44)27(34(45)46)21-42(29)25-9-10-25/h7-8,17-21,25,37H,3-6,9-16H2,1-2H3,(H,38,47)(H,45,46)
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19n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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19n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182670
PNG
(3-{4-[1-(1-ethyl-3-carboxy-4-oxo-6,8-difluoro-7-qu...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3c(F)cc4c(c3F)n(CC)cc(C(O)=O)c4=O)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C33H38F2N6O5/c1-4-21-16-22(9-8-20(21)3)36-26-18-27(42)41(33(46)37-26)11-7-6-10-38-12-14-40(15-13-38)30-25(34)17-23-29(28(30)35)39(5-2)19-24(31(23)43)32(44)45/h8-9,16-19,36H,4-7,10-15H2,1-3H3,(H,37,46)(H,44,45)
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21n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182668
PNG
(3-{4-[1-(1-ethyl-3-carboxy-4-oxo-6-fluoro-7-quinol...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3cc4n(CC)cc(C(O)=O)c(=O)c4cc3F)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C33H39FN6O5/c1-4-22-16-23(9-8-21(22)3)35-29-19-30(41)40(33(45)36-29)11-7-6-10-37-12-14-39(15-13-37)28-18-27-24(17-26(28)34)31(42)25(32(43)44)20-38(27)5-2/h8-9,16-20,35H,4-7,10-15H2,1-3H3,(H,36,45)(H,43,44)
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24n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182675
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C34H39FN6O5/c1-3-22-16-23(7-6-21(22)2)36-30-19-31(42)40(34(46)37-30)11-5-4-10-38-12-14-39(15-13-38)29-18-28-25(17-27(29)35)32(43)26(33(44)45)20-41(28)24-8-9-24/h6-7,16-20,24,36H,3-5,8-15H2,1-2H3,(H,37,46)(H,44,45)
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24n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182656
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H41FN6O5/c1-4-23-15-24(8-7-21(23)2)37-31-18-32(43)41(35(47)38-31)12-6-5-11-39-13-14-40(19-22(39)3)30-17-29-26(16-28(30)36)33(44)27(34(45)46)20-42(29)25-9-10-25/h7-8,15-18,20,22,25,37H,4-6,9-14,19H2,1-3H3,(H,38,47)(H,45,46)
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26n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182657
PNG
(3-{5-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCCN3CC4OCCN(C4C3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C37H43FN6O6/c1-3-23-15-24(8-7-22(23)2)39-33-18-34(45)43(37(49)40-33)12-6-4-5-11-41-20-31-32(21-41)50-14-13-42(31)30-17-29-26(16-28(30)38)35(46)27(36(47)48)19-44(29)25-9-10-25/h7-8,15-19,25,31-32,39H,3-6,9-14,20-21H2,1-2H3,(H,40,49)(H,47,48)
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33n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182664
PNG
(3-{5-[1-(1-ethyl-3-carboxy-4-oxo-6-fluoro-7-quinol...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(C4C3)c3cc4n(CC)cc(C(O)=O)c(=O)c4cc3F)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C37H45FN6O5/c1-4-24-16-26(12-11-23(24)3)39-33-19-34(45)44(37(49)40-33)14-8-6-7-13-41-20-25-10-9-15-43(32(25)22-41)31-18-30-27(17-29(31)38)35(46)28(36(47)48)21-42(30)5-2/h11-12,16-19,21,25,32,39H,4-10,13-15,20,22H2,1-3H3,(H,40,49)(H,47,48)
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37n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182658
PNG
(3-{5-[1-(1-cyclopropyl-3-carboxy-6-fluoro-4-oxo-7-...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCCN3CC4CCCN(C4C3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C38H45FN6O5/c1-3-24-16-26(10-9-23(24)2)40-34-19-35(46)44(38(50)41-34)14-6-4-5-13-42-20-25-8-7-15-43(33(25)22-42)32-18-31-28(17-30(32)39)36(47)29(37(48)49)21-45(31)27-11-12-27/h9-10,16-19,21,25,27,33,40H,3-8,11-15,20,22H2,1-2H3,(H,41,50)(H,48,49)
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41n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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66n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182660
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-...)
Show SMILES Cc1ccc(Nc2cc(=O)n(CCCCN3CCN(CC3)c3cc4n(cc(C(O)=O)c(=O)c4cc3F)C3CC3)c(=O)[nH]2)cc1C
Show InChI InChI=1S/C33H37FN6O5/c1-20-5-6-22(15-21(20)2)35-29-18-30(41)39(33(45)36-29)10-4-3-9-37-11-13-38(14-12-37)28-17-27-24(16-26(28)34)31(42)25(32(43)44)19-40(27)23-7-8-23/h5-6,15-19,23,35H,3-4,7-14H2,1-2H3,(H,36,45)(H,43,44)
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95n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
DNA polymerase IIIC


(Bacillus subtilis)
BDBM50182661
PNG
(3-{4-[1-(1-cyclopropyl-3-carboxy-4-oxo-6-fluoro-7-...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O
Show InChI InChI=1S/C31H33FN6O5/c32-24-16-22-25(38(21-8-9-21)19-23(29(22)40)30(41)42)17-26(24)36-14-12-35(13-15-36)10-4-5-11-37-28(39)18-27(34-31(37)43)33-20-6-2-1-3-7-20/h1-3,6-7,16-19,21,33H,4-5,8-15H2,(H,34,43)(H,41,42)
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2.90E+4n/an/an/an/an/an/an/an/a



GLSynthesis Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bacillus subtilis DNA polymerase3C


J Med Chem 49: 1455-65 (2006)


Article DOI: 10.1021/jm0510023
BindingDB Entry DOI: 10.7270/Q23J3DR1
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM630
PNG
((2R,4S)-2-[(R)-({[4-(dimethylamino)phenyl]methyl}c...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCc2ccc(cc2)N(C)C)C(C)(C)S1)[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCc1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C62H72N10O6S2/c1-61(2)51(69-59(79-61)49(55(75)65-37-39-27-31-43(32-28-39)71(5)6)67-53(73)47-25-17-15-23-45(47)41-19-11-9-12-20-41)57(77)63-35-36-64-58(78)52-62(3,4)80-60(70-52)50(56(76)66-38-40-29-33-44(34-30-40)72(7)8)68-54(74)48-26-18-16-24-46(48)42-21-13-10-14-22-42/h9-34,49-52,59-60,69-70H,35-38H2,1-8H3,(H,63,77)(H,64,78)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t49-,50-,51+,52+,59-,60-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM626
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)[1-(pyridin-2-yl)a...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccn1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-29-15-7-5-8-16-29)53-33(57)25-31-19-11-13-21-47-31)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-30-17-9-6-10-18-30)54-34(58)26-32-20-12-14-22-48-32/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t35-,36-,37+,38+,43-,44-/m1/s1
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n/an/a 0.550n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM3386
PNG
(7-[2-(1H-Imidazol-l-yl)-5-methylimidazo[1,5-b]pyri...)
Show SMILES Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(ccc12)-n1ccnc1
Show InChI InChI=1S/C23H25N5O/c1-18-20-13-14-23(27-16-15-24-17-27)26-28(20)22(25-18)12-8-3-2-7-11-21(29)19-9-5-4-6-10-19/h4-6,9-10,13-17H,2-3,7-8,11-12H2,1H3
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n/an/a 0.600n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 36: 3784-94 (1993)


Article DOI: 10.1042/BJ20030674
BindingDB Entry DOI: 10.7270/Q2PR7T57
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4942
PNG
((2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C14H23N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4942
PNG
((2R,3R,4S)-4-carbamimidamido-2-(diethylcarbamoyl)-...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6])-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C14H23N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4945
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4940
PNG
((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4945
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[(2-phenylethyl)(...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccccc1 |r,c:3|
Show InChI InChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory concentration against Influenza sialidase type A


J Med Chem 41: 798-807 (1998)


Article DOI: 10.1021/jm9703754
BindingDB Entry DOI: 10.7270/Q2M32WFK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4940
PNG
((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4967
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(4-phenylphen...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccc(cc1)-c1ccccc1 |r,c:3|
Show InChI InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4940
PNG
((2R,3R,4S)-4-carbamimidamido-2-(dipropylcarbamoyl)...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6](=O)-[#7](-[#6]-[#6]-[#6])-[#6]-[#6]-[#6] |r,c:3|
Show InChI InChI=1S/C16H27N5O5/c1-4-6-21(7-5-2)14(23)13-12(19-9(3)22)10(20-16(17)18)8-11(26-13)15(24)25/h8,10,12-13H,4-7H2,1-3H3,(H,19,22)(H,24,25)(H4,17,18,20)/t10-,12+,13+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by A/Aichi virus grown in hen eggs


Bioorg Med Chem Lett 6: 1805-1808 (1996)


Article DOI: 10.1016/0960-894X(96)00318-6
BindingDB Entry DOI: 10.7270/Q2T1544R
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4972
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-phenylphen...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(c1)-c1ccccc1 |r,c:3|
Show InChI InChI=1S/C26H31N3O5/c1-3-13-29(14-12-18-8-7-11-20(15-18)19-9-5-4-6-10-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-11,15-16,21,23-24H,3,12-14,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM613
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(3-phenylpropanamid...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)CCc2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)CCc1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C40H58N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-18,29-32,37-38,47-48H,7-8,19-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/t29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 2.40n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM625
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)[(2Z)-3-phenylprop-...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)\C=C/c2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)\C=C/c1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/b21-19-,22-20-/t29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4941
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(propyl)car...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCC |r,c:3|
Show InChI InChI=1S/C14H23N3O5/c1-4-6-17(5-2)13(19)12-11(16-8(3)18)9(15)7-10(22-12)14(20)21/h7,9,11-12H,4-6,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+,12+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4937
PNG
((2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamid...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CC |r,c:3|
Show InChI InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4941
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-[ethyl(propyl)car...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CCC |r,c:3|
Show InChI InChI=1S/C14H23N3O5/c1-4-6-17(5-2)13(19)12-11(16-8(3)18)9(15)7-10(22-12)14(20)21/h7,9,11-12H,4-6,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+,12+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4937
PNG
((2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamid...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CC)CC |r,c:3|
Show InChI InChI=1S/C13H21N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Singapore/1/57(H2N2)))
BDBM4966
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(3-hydroxyphe...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1cccc(O)c1 |r,c:3|
Show InChI InChI=1S/C20H27N3O6/c1-3-8-23(9-7-13-5-4-6-14(25)10-13)19(26)18-17(22-12(2)24)15(21)11-16(29-18)20(27)28/h4-6,10-11,15,17-18,25H,3,7-9,21H2,1-2H3,(H,22,24)(H,27,28)/t15-,17+,18+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Wellcome Research and Development Limited



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 787-97 (1998)


Article DOI: 10.1021/jm970374b
BindingDB Entry DOI: 10.7270/Q2RF5S7G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM589
PNG
((2R,4S)-2-[(R)-carbamoyl(1-phenylacetamido)methyl]...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(N)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/t23-,24-,25+,26+,31-,32-/m1/s1
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n/an/a 3n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4967
PNG
((2R,3R,4S)-4-amino-3-acetamido-2-{[2-(4-phenylphen...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCc1ccc(cc1)-c1ccccc1 |r,c:3|
Show InChI InChI=1S/C26H31N3O5/c1-3-14-29(15-13-18-9-11-20(12-10-18)19-7-5-4-6-8-19)25(31)24-23(28-17(2)30)21(27)16-22(34-24)26(32)33/h4-12,16,21,23-24H,3,13-15,27H2,1-2H3,(H,28,30)(H,32,33)/t21-,23+,24+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4929
PNG
((2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-acetami...)
Show SMILES [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)C(=O)N(CCC)CCC |r,c:3|
Show InChI InChI=1S/C15H25N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza A sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM658
PNG
((3R,4R)-N-(1H-1,3-benzodiazol-2-yl)-4-{[(2R,4S)-2-...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)Nc2nc3ccccc3[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/t31-,32-,35-,36+,39-/m1/s1
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n/an/a 3.80n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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Article
n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of influenza B sialidase (neuraminidase)


Bioorg Med Chem Lett 6: 2931-2936 (1996)


Article DOI: 10.1016/S0960-894X(96)00542-2
BindingDB Entry DOI: 10.7270/Q24B31TM
More data for this
Ligand-Target Pair
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