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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'gonzalez-paz' and Initial = 'o'   
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
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150997
PNG
(4-{2-[(S)-4,4-Difluoro-2-({(2S,4R)-1-((S)-2-isobut...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C44H53F4N7O9S/c1-21(2)19-63-44(61)54-38(22(3)4)41(58)55-18-26(64-36-16-32(34-20-65-43(53-34)50-23(5)6)51-31-14-25(62-7)8-9-28(31)36)15-35(55)40(57)52-33(17-37(47)48)39(56)49-11-10-27-29(45)12-24(42(59)60)13-30(27)46/h8-9,12-14,16,20-23,26,33,35,37-38H,10-11,15,17-19H2,1-7H3,(H,49,56)(H,50,53)(H,52,57)(H,54,61)(H,59,60)/t26-,33+,35+,38+/m1/s1
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 20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150993
PNG
(4-[2-(4,4-Difluoro-2-{[(S)-(R)-1-(2-isobutoxycarbo...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C45H51F4N5O9/c1-24(2)23-62-44(60)53-39(45(3,4)5)42(57)54-22-28(63-37-20-33(25-10-8-7-9-11-25)51-34-18-27(61-6)12-13-30(34)37)19-36(54)41(56)52-35(21-38(48)49)40(55)50-15-14-29-31(46)16-26(43(58)59)17-32(29)47/h7-13,16-18,20,24,28,35-36,38-39H,14-15,19,21-23H2,1-6H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t28-,35+,36+,39?/m1/s1
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 30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150992
PNG
(CHEMBL366279 | {(S)-1-[(2S,4S)-4-Cyclohexyl-2-((S)...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)-c1nnn[nH]1)C1CCCCC1
Show InChI InChI=1S/C34H48F4N8O5/c1-18(2)17-51-34(50)41-29(19(3)4)33(49)46-16-22(20-8-6-5-7-9-20)14-27(46)32(48)40-26(15-28(37)38)31(47)39-11-10-23-24(35)12-21(13-25(23)36)30-42-44-45-43-30/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,47)(H,40,48)(H,41,50)(H,42,43,44,45)/t22-,26+,27+,29+/m1/s1
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 100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150991
PNG
(2-{3-[2-((S)-2-{[(2S,4S)-4-Cyclohexyl-1-((S)-2-iso...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OC(C)C(O)=O)c1F)C1CCCCC1
Show InChI InChI=1S/C36H52F4N4O8/c1-19(2)18-51-36(50)43-31(20(3)4)34(47)44-17-23(22-9-7-6-8-10-22)15-27(44)33(46)42-26(16-29(38)39)32(45)41-14-13-24-25(37)11-12-28(30(24)40)52-21(5)35(48)49/h11-12,19-23,26-27,29,31H,6-10,13-18H2,1-5H3,(H,41,45)(H,42,46)(H,43,50)(H,48,49)/t21?,23-,26+,27+,31+/m1/s1
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 120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150989
PNG
(CHEMBL362406 | {3-[2-((S)-2-{[(2S,4S)-4-Cyclohexyl...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OCC(O)=O)c1F)C1CCCCC1
Show InChI InChI=1S/C35H50F4N4O8/c1-19(2)17-51-35(49)42-31(20(3)4)34(48)43-16-22(21-8-6-5-7-9-21)14-26(43)33(47)41-25(15-28(37)38)32(46)40-13-12-23-24(36)10-11-27(30(23)39)50-18-29(44)45/h10-11,19-22,25-26,28,31H,5-9,12-18H2,1-4H3,(H,40,46)(H,41,47)(H,42,49)(H,44,45)/t22-,25+,26+,31+/m1/s1
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 190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150990
PNG
(4-[2-((S)-2-{[(R)-4-Cyclohexyl-1-((S)-2-isobutoxyc...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1CC(CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O)C1CCCCC1
Show InChI InChI=1S/C34H48F4N4O7/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(20-8-6-5-7-9-20)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-21(33(46)47)13-25(23)36/h12-13,18-20,22,26-29H,5-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22?,26-,27?,29-/m0/s1
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 350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150986
PNG
((E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cc(C=CC(O)=O)ccc1F)c1ccccc1 |w:36.37|
Show InChI InChI=1S/C36H45F3N4O7/c1-21(2)20-50-36(49)42-32(22(3)4)35(48)43-19-26(24-8-6-5-7-9-24)17-29(43)34(47)41-28(18-30(38)39)33(46)40-15-14-25-16-23(10-12-27(25)37)11-13-31(44)45/h5-13,16,21-22,26,28-30,32H,14-15,17-20H2,1-4H3,(H,40,46)(H,41,47)(H,42,49)(H,44,45)/t26-,28+,29+,32+/m1/s1
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 350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150984
PNG
(4-(2-{(S)-4,4-Difluoro-2-[(S)-2-((S)-2-isobutoxyca...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O
Show InChI InChI=1S/C29H42F4N4O7/c1-14(2)9-21(36-27(40)24(16(5)6)37-29(43)44-13-15(3)4)26(39)35-22(12-23(32)33)25(38)34-8-7-18-19(30)10-17(28(41)42)11-20(18)31/h10-11,14-16,21-24H,7-9,12-13H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,43)(H,41,42)/t21-,22-,24-/m0/s1
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 400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150994
PNG
((E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(C=CC(O)=O)c1F)c1ccccc1 |w:38.39|
Show InChI InChI=1S/C36H45F3N4O7/c1-21(2)20-50-36(49)42-32(22(3)4)35(48)43-19-26(23-9-6-5-7-10-23)17-28(43)34(47)41-27(18-29(37)38)33(46)40-16-15-25-12-8-11-24(31(25)39)13-14-30(44)45/h5-14,21-22,26-29,32H,15-20H2,1-4H3,(H,40,46)(H,41,47)(H,42,49)(H,44,45)/t26-,27+,28+,32+/m1/s1
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 400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150995
PNG
(CHEMBL263183 | [(S)-1-((2S,4S)-4-Cyclohexyl-2-{(S)...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(=O)NS(C)(=O)=O)C1CCCCC1
Show InChI InChI=1S/C35H51F4N5O8S/c1-19(2)18-52-35(49)42-30(20(3)4)34(48)44-17-23(21-9-7-6-8-10-21)15-28(44)33(47)41-27(16-29(38)39)32(46)40-12-11-24-25(36)13-22(14-26(24)37)31(45)43-53(5,50)51/h13-14,19-21,23,27-30H,6-12,15-18H2,1-5H3,(H,40,46)(H,41,47)(H,42,49)(H,43,45)/t23-,27+,28?,30+/m1/s1
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 450n/an/an/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50144349
PNG
(4-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-(2-isobutoxyc...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O)c1ccccc1
Show InChI InChI=1S/C34H42F4N4O7/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(20-8-6-5-7-9-20)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-21(33(46)47)13-25(23)36/h5-9,12-13,18-19,22,26-29H,10-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22-,26+,27+,29+/m1/s1
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 450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150983
PNG
(2-{3-[2-((S)-2-{[(2S,4S)-4-Cyclohexyl-1-((S)-2-iso...)
Show SMILES CCC(Nc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C2CCCCC2)c1)C(O)=O
Show InChI InChI=1S/C37H57F2N5O7/c1-6-28(36(48)49)41-27-14-10-11-24(17-27)15-16-40-33(45)29(19-31(38)39)42-34(46)30-18-26(25-12-8-7-9-13-25)20-44(30)35(47)32(23(4)5)43-37(50)51-21-22(2)3/h10-11,14,17,22-23,25-26,28-32,41H,6-9,12-13,15-16,18-21H2,1-5H3,(H,40,45)(H,42,46)(H,43,50)(H,48,49)/t26-,28?,29+,30+,32+/m1/s1
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 500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150996
PNG
(CHEMBL181465 | {3-[2-((S)-2-{[(2S,4S)-4-Cyclohexyl...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(NC(C(O)=O)c2ccccc2)c1)C1CCCCC1
Show InChI InChI=1S/C41H57F2N5O7/c1-25(2)24-55-41(54)47-35(26(3)4)39(51)48-23-30(28-13-7-5-8-14-28)21-33(48)38(50)46-32(22-34(42)43)37(49)44-19-18-27-12-11-17-31(20-27)45-36(40(52)53)29-15-9-6-10-16-29/h6,9-12,15-17,20,25-26,28,30,32-36,45H,5,7-8,13-14,18-19,21-24H2,1-4H3,(H,44,49)(H,46,50)(H,47,54)(H,52,53)/t30-,32+,33+,35+,36?/m1/s1
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 650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150985
PNG
(CHEMBL362404 | {3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(OC(C(O)=O)c2ccccc2)c1)c1ccccc1
Show InChI InChI=1S/C41H50F2N4O8/c1-25(2)24-54-41(53)46-35(26(3)4)39(50)47-23-30(28-13-7-5-8-14-28)21-33(47)38(49)45-32(22-34(42)43)37(48)44-19-18-27-12-11-17-31(20-27)55-36(40(51)52)29-15-9-6-10-16-29/h5-17,20,25-26,30,32-36H,18-19,21-24H2,1-4H3,(H,44,48)(H,45,49)(H,46,53)(H,51,52)/t30-,32+,33+,35+,36?/m1/s1
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 1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50144357
PNG
(3-Chloro-4-(2-{(S)-4,4-difluoro-2-[(S)-2-((S)-2-is...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(cc1Cl)C(O)=O
Show InChI InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22-,24-/m0/s1
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 1.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150988
PNG
((E)-3-{3-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-((S)-2...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(C=CC(O)=O)c1)c1ccccc1 |w:38.39|
Show InChI InChI=1S/C36H46F2N4O7/c1-22(2)21-49-36(48)41-32(23(3)4)35(47)42-20-27(26-11-6-5-7-12-26)18-29(42)34(46)40-28(19-30(37)38)33(45)39-16-15-25-10-8-9-24(17-25)13-14-31(43)44/h5-14,17,22-23,27-30,32H,15-16,18-21H2,1-4H3,(H,39,45)(H,40,46)(H,41,48)(H,43,44)/t27-,28+,29+,32+/m1/s1
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 1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150987
PNG
(4-[2-((S)-2-{[(R)-4-Benzyloxy-1-((S)-2-isobutoxyca...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1CC(CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O)OCc1ccccc1
Show InChI InChI=1S/C35H44F4N4O8/c1-19(2)17-51-35(49)42-30(20(3)4)33(46)43-16-23(50-18-21-8-6-5-7-9-21)14-28(43)32(45)41-27(15-29(38)39)31(44)40-11-10-24-25(36)12-22(34(47)48)13-26(24)37/h5-9,12-13,19-20,23,27-30H,10-11,14-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23?,27-,28?,30-/m0/s1
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 4.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50150987
PNG
(4-[2-((S)-2-{[(R)-4-Benzyloxy-1-((S)-2-isobutoxyca...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1CC(CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O)OCc1ccccc1
Show InChI InChI=1S/C35H44F4N4O8/c1-19(2)17-51-35(49)42-30(20(3)4)33(46)43-16-23(50-18-21-8-6-5-7-9-21)14-28(43)32(45)41-27(15-29(38)39)31(44)40-11-10-24-25(36)12-22(34(47)48)13-26(24)37/h5-9,12-13,19-20,23,27-30H,10-11,14-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23?,27-,28?,30-/m0/s1
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 4.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease

Bioorg Med Chem Lett 14: 4575-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.093
BindingDB Entry DOI: 10.7270/Q27S7PHC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22682
PNG
(Bicyclic pyrimidinone, 15b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)Cn1cccn1
Show InChI InChI=1S/C22H23FN6O4/c1-27(17(30)13-28-10-3-9-25-28)16-4-2-11-29-20(16)26-18(19(31)22(29)33)21(32)24-12-14-5-7-15(23)8-6-14/h3,5-10,16,31H,2,4,11-13H2,1H3,(H,24,32)
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n/an/a 3n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22673
PNG
(9-[benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]...)
Show SMILES CN(Cc1ccccc1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C24H25FN4O3/c1-28(15-17-6-3-2-4-7-17)19-8-5-13-29-22(19)27-20(21(30)24(29)32)23(31)26-14-16-9-11-18(25)12-10-16/h2-4,6-7,9-12,19,30H,5,8,13-15H2,1H3,(H,26,31)
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n/an/a 4n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22670
PNG
(Bicyclic pyrimidinone, 9b | N-[(4-fluorophenyl)met...)
Show SMILES Oc1c(nc2C(CCCn2c1=O)N1CCCCC1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C21H25FN4O3/c22-15-8-6-14(7-9-15)13-23-20(28)17-18(27)21(29)26-12-4-5-16(19(26)24-17)25-10-2-1-3-11-25/h6-9,16,27H,1-5,10-13H2,(H,23,28)
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n/an/a 4n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22671
PNG
(Bicyclic pyrimidinone, 10b | N-[(4-fluorophenyl)me...)
Show SMILES Oc1c(nc2C(CCCn2c1=O)N1CCOCC1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C20H23FN4O4/c21-14-5-3-13(4-6-14)12-22-19(27)16-17(26)20(28)25-7-1-2-15(18(25)23-16)24-8-10-29-11-9-24/h3-6,15,26H,1-2,7-12H2,(H,22,27)
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n/an/a 5n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22676
PNG
(Bicyclic pyrimidinone, 12b | N-[(4-fluorophenyl)me...)
Show SMILES Oc1c(nc2CCCCn2c1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C16H16FN3O3/c17-11-6-4-10(5-7-11)9-18-15(22)13-14(21)16(23)20-8-2-1-3-12(20)19-13/h4-7,21H,1-3,8-9H2,(H,18,22)
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n/an/a 5n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22694
PNG
(9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fluorop...)
Show SMILES CN(C)S(=O)(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)
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n/an/a 5n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22696
PNG
((9S)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fl...)
Show SMILES CN(C)S(=O)(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r|
Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)/t14-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22699
PNG
(Bicyclic pyrimidinone, 23c | N-[(4-fluorophenyl)me...)
Show SMILES CN1CCCN(C2CCCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)S1(=O)=O
Show InChI InChI=1S/C21H26FN5O5S/c1-25-10-4-12-27(33(25,31)32)16-5-2-3-11-26-19(16)24-17(18(28)21(26)30)20(29)23-13-14-6-8-15(22)9-7-14/h6-9,16,28H,2-5,10-13H2,1H3,(H,23,29)
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n/an/a 6n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22679
PNG
(Bicyclic pyrimidinone, 13b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(C)=O
Show InChI InChI=1S/C19H21FN4O4/c1-11(25)23(2)14-4-3-9-24-17(14)22-15(16(26)19(24)28)18(27)21-10-12-5-7-13(20)8-6-12/h5-8,14,26H,3-4,9-10H2,1-2H3,(H,21,27)
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n/an/a 6n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22687
PNG
(Bicyclic pyrimidinone, 18b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)CS(C)(=O)=O
Show InChI InChI=1S/C20H23FN4O6S/c1-24(15(26)11-32(2,30)31)14-4-3-9-25-18(14)23-16(17(27)20(25)29)19(28)22-10-12-5-7-13(21)8-6-12/h5-8,14,27H,3-4,9-11H2,1-2H3,(H,22,28)
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n/an/a 6n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22707
PNG
(Bicyclic pyrimidinone, 28b | N-(2-{[(4-fluoropheny...)
Show SMILES CN(C)C(=O)C(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C21H24FN5O5/c1-25(2)20(31)21(32)26(3)14-5-4-10-27-17(14)24-15(16(28)19(27)30)18(29)23-11-12-6-8-13(22)9-7-12/h6-9,14,28H,4-5,10-11H2,1-3H3,(H,23,29)
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n/an/a 7n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22703
PNG
(Bicyclic pyrimidinone, 27b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)
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n/an/a 7n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22705
PNG
((9S)-N-[(4-fluorophenyl)methyl]-3-hydroxy-9-{methy...)
Show SMILES CN([C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)/t17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22700
PNG
(Bicyclic pyrimidinone, 24b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C21H26FN5O5S/c1-25(33(31,32)26-10-2-3-11-26)16-5-4-12-27-19(16)24-17(18(28)21(27)30)20(29)23-13-14-6-8-15(22)9-7-14/h6-9,16,28H,2-5,10-13H2,1H3,(H,23,29)
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n/an/a 7n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22695
PNG
((9R)-9-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fl...)
Show SMILES CN(C)S(=O)(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r|
Show InChI InChI=1S/C19H24FN5O5S/c1-23(2)31(29,30)24(3)14-5-4-10-25-17(14)22-15(16(26)19(25)28)18(27)21-11-12-6-8-13(20)9-7-12/h6-9,14,26H,4-5,10-11H2,1-3H3,(H,21,27)/t14-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22666
PNG
(8-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3-hyd...)
Show SMILES CN(C)C1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C17H19FN4O3/c1-21(2)12-7-8-22-15(12)20-13(14(23)17(22)25)16(24)19-9-10-3-5-11(18)6-4-10/h3-6,12,23H,7-9H2,1-2H3,(H,19,24)
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n/an/a 7n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22686
PNG
((9S)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N...)
Show SMILES CN(C)S(=O)(=O)CC(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r|
Show InChI InChI=1S/C21H26FN5O6S/c1-25(2)34(32,33)12-16(28)26(3)15-5-4-10-27-19(15)24-17(18(29)21(27)31)20(30)23-11-13-6-8-14(22)9-7-13/h6-9,15,29H,4-5,10-12H2,1-3H3,(H,23,30)/t15-/m0/s1
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n/an/a 7n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22685
PNG
((9R)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N...)
Show SMILES CN(C)S(=O)(=O)CC(=O)N(C)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r|
Show InChI InChI=1S/C21H26FN5O6S/c1-25(2)34(32,33)12-16(28)26(3)15-5-4-10-27-19(15)24-17(18(29)21(27)31)20(30)23-11-13-6-8-14(22)9-7-13/h6-9,15,29H,4-5,10-12H2,1-3H3,(H,23,30)/t15-/m1/s1
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n/an/a 7n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22689
PNG
(Bicyclic pyrimidinone, 19b | N-[(4-fluorophenyl)me...)
Show SMILES CS(=O)(=O)CC(=O)NC1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C19H21FN4O6S/c1-31(29,30)10-14(25)22-13-3-2-8-24-17(13)23-15(16(26)19(24)28)18(27)21-9-11-4-6-12(20)7-5-11/h4-7,13,26H,2-3,8-10H2,1H3,(H,21,27)(H,22,25)
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n/an/a 7n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22692
PNG
(Bicyclic pyrimidinone, 21b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)c1c(C)nn(C)c1C
Show InChI InChI=1S/C23H27FN6O5S/c1-13-20(14(2)28(3)27-13)36(34,35)29(4)17-6-5-11-30-21(17)26-18(19(31)23(30)33)22(32)25-12-15-7-9-16(24)10-8-15/h7-10,17,31H,5-6,11-12H2,1-4H3,(H,25,32)
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n/an/a 7n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22680
PNG
(Bicyclic pyrimidinone, 13c | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(C)=O
Show InChI InChI=1S/C20H23FN4O4/c1-12(26)24(2)15-5-3-4-10-25-18(15)23-16(17(27)20(25)29)19(28)22-11-13-6-8-14(21)9-7-13/h6-9,15,27H,3-5,10-11H2,1-2H3,(H,22,28)
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n/an/a 8n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22675
PNG
(Bicyclic pyrimidinone, 12a | N-[(4-fluorophenyl)me...)
Show SMILES Oc1c(nc2CCCn2c1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C15H14FN3O3/c16-10-5-3-9(4-6-10)8-17-14(21)12-13(20)15(22)19-7-1-2-11(19)18-12/h3-6,20H,1-2,7-8H2,(H,17,21)
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n/an/a 8n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22701
PNG
(Bicyclic pyrimidinone, 25b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C22H28FN5O5S/c1-26(34(32,33)27-11-3-2-4-12-27)17-6-5-13-28-20(17)25-18(19(29)22(28)31)21(30)24-14-15-7-9-16(23)10-8-15/h7-10,17,29H,2-6,11-14H2,1H3,(H,24,30)
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n/an/a 9n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22678
PNG
(Bicyclic pyrimidinone, 13a | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(C)=O
Show InChI InChI=1S/C18H19FN4O4/c1-10(24)22(2)13-7-8-23-16(13)21-14(15(25)18(23)27)17(26)20-9-11-3-5-12(19)6-4-11/h3-6,13,25H,7-9H2,1-2H3,(H,20,26)
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n/an/a 9n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22684
PNG
(9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N-[(4-...)
Show SMILES CN(C)S(=O)(=O)CC(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C21H26FN5O6S/c1-25(2)34(32,33)12-16(28)26(3)15-5-4-10-27-19(15)24-17(18(29)21(27)31)20(30)23-11-13-6-8-14(22)9-7-13/h6-9,15,29H,4-5,10-12H2,1-3H3,(H,23,30)
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n/an/a 9n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22704
PNG
((9R)-N-[(4-fluorophenyl)methyl]-3-hydroxy-9-{methy...)
Show SMILES CN([C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C22H29FN6O5S/c1-26-10-12-28(13-11-26)35(33,34)27(2)17-4-3-9-29-20(17)25-18(19(30)22(29)32)21(31)24-14-15-5-7-16(23)8-6-15/h5-8,17,30H,3-4,9-14H2,1-2H3,(H,24,31)/t17-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22646
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methylmo...)
Show SMILES CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
Show InChI InChI=1S/C17H19FN4O4/c1-22-6-7-26-9-12(22)15-20-13(14(23)17(25)21-15)16(24)19-8-10-2-4-11(18)5-3-10/h2-5,12,23H,6-9H2,1H3,(H,19,24)(H,20,21,25)
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n/an/a 10n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22683
PNG
(2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9-N-methyl-...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)C(=O)c1nc2ncccn2n1
Show InChI InChI=1S/C23H21FN8O4/c1-30(22(36)18-28-23-25-9-3-11-32(23)29-18)15-4-2-10-31-19(15)27-16(17(33)21(31)35)20(34)26-12-13-5-7-14(24)8-6-13/h3,5-9,11,15,33H,2,4,10,12H2,1H3,(H,26,34)
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n/an/a 10n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22697
PNG
(10-[(dimethylsulfamoyl)(methyl)amino]-N-[(4-fluoro...)
Show SMILES CN(C)S(=O)(=O)N(C)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
Show InChI InChI=1S/C20H26FN5O5S/c1-24(2)32(30,31)25(3)15-6-4-5-11-26-18(15)23-16(17(27)20(26)29)19(28)22-12-13-7-9-14(21)10-8-13/h7-10,15,27H,4-6,11-12H2,1-3H3,(H,22,28)
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n/an/a 10n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22702
PNG
(Bicyclic pyrimidinone, 26b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H26FN5O6S/c1-25(34(31,32)26-9-11-33-12-10-26)16-3-2-8-27-19(16)24-17(18(28)21(27)30)20(29)23-13-14-4-6-15(22)7-5-14/h4-7,16,28H,2-3,8-13H2,1H3,(H,23,29)
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n/an/a 11n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22690
PNG
(Bicyclic pyrimidinone, 20b | N-[(4-fluorophenyl)me...)
Show SMILES CN(C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O)S(C)(=O)=O
Show InChI InChI=1S/C18H21FN4O5S/c1-22(29(2,27)28)13-4-3-9-23-16(13)21-14(15(24)18(23)26)17(25)20-10-11-5-7-12(19)8-6-11/h5-8,13,24H,3-4,9-10H2,1-2H3,(H,20,25)
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n/an/a 12n/an/an/an/a7.837



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM22709
PNG
(Bicyclic pyrimidinone, (S)-28b | N-[(9S)-2-{[(4-fl...)
Show SMILES CN(C)C(=O)C(=O)N(C)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O |r|
Show InChI InChI=1S/C21H24FN5O5/c1-25(2)20(31)21(32)26(3)14-5-4-10-27-17(14)24-15(16(28)19(27)30)18(29)23-11-12-6-8-13(22)9-7-12/h6-9,14,28H,4-5,10-11H2,1-3H3,(H,23,29)/t14-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



IRBM-MRL



Assay Description
The microtiter plate assay for stand transfer was performed with an immobilized donor substrate and a target substrate biotinylated at the 3-prime en...

J Med Chem 51: 861-74 (2008)


Article DOI: 10.1021/jm701164t
BindingDB Entry DOI: 10.7270/Q2765CNT
More data for this
Ligand-Target Pair
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