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Compile Data Set for Download or QSAR

Found 351 hits with Last Name = 'summa' and Initial = 'v'   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50175036
PNG
(CHEMBL3809599)
Show SMILES CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc([nH]1)-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C18H11Cl2F3N2OS/c19-13-2-1-3-14(20)12(13)8-16-24-9-15(27-16)17(26)25-11-6-4-10(5-7-11)18(21,22)23/h1-7,9H,8H2,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluoresce...


ACS Med Chem Lett 7: 454-9 (2016)


BindingDB Entry DOI: 10.7270/Q2S184FM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25330
PNG
(2-[4-(dimethylamino)oxan-4-yl]-N-[(4-fluorophenyl)...)
Show SMILES CN(C)C1(CCOCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H25FN4O4/c1-24(2)20(8-10-29-11-9-20)19-23-15(16(26)18(28)25(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)
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n/an/a 2n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183196
PNG
(2-(1-mesityl-1H-tetrazol-5-ylthio)-N-(2-nitropheny...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O |(-7.83,-15.14,;-7.5,-13.63,;-8.64,-12.59,;-8.3,-11.09,;-9.44,-10.05,;-6.84,-10.62,;-5.7,-11.65,;-4.23,-11.18,;-6.03,-13.17,;-6.51,-9.11,;-7.54,-7.96,;-6.77,-6.63,;-5.26,-6.95,;-5.11,-8.49,;-3.77,-9.26,;-2.44,-8.49,;-1.11,-9.26,;-1.11,-10.8,;.23,-8.5,;1.56,-9.27,;1.55,-10.81,;2.88,-11.58,;4.22,-10.81,;4.22,-9.27,;2.89,-8.5,;2.88,-6.95,;4.21,-6.18,;1.55,-6.18,)|
Show InChI InChI=1S/C18H18N6O3S/c1-11-8-12(2)17(13(3)9-11)23-18(20-21-22-23)28-10-16(25)19-14-6-4-5-7-15(14)24(26)27/h4-9H,10H2,1-3H3,(H,19,25)
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n/an/a 3n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183190
PNG
(2-(1-(2-bromo-4-methylphenyl)-1H-tetrazol-5-ylthio...)
Show SMILES Cc1ccc(c(Br)c1)-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C16H13BrN6O3S/c1-10-6-7-13(11(17)8-10)22-16(19-20-21-22)27-9-15(24)18-12-4-2-3-5-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
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n/an/a 3n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183200
PNG
(3-chloro-4-(2-(1-mesityl-1H-tetrazol-5-ylthio)acet...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)C(N)=O |(14.82,-23.12,;15.16,-21.62,;14.02,-20.58,;14.35,-19.07,;13.22,-18.03,;15.82,-18.61,;16.96,-19.64,;18.42,-19.17,;16.63,-21.15,;16.14,-17.1,;15.12,-15.95,;15.89,-14.61,;17.4,-14.94,;17.55,-16.47,;18.88,-17.25,;20.22,-16.48,;21.55,-17.25,;21.55,-18.79,;22.88,-16.48,;24.22,-17.26,;24.21,-18.8,;25.54,-19.57,;26.88,-18.8,;26.87,-17.25,;25.54,-16.49,;25.54,-14.95,;28.21,-19.57,;29.54,-18.8,;28.21,-21.11,)|
Show InChI InChI=1S/C19H19ClN6O2S/c1-10-6-11(2)17(12(3)7-10)26-19(23-24-25-26)29-9-16(27)22-15-5-4-13(18(21)28)8-14(15)20/h4-8H,9H2,1-3H3,(H2,21,28)(H,22,27)
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n/an/a 3n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25329
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[2...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)N1CCOCC1
Show InChI InChI=1S/C20H25FN4O4/c1-20(2,25-8-10-29-11-9-25)19-23-15(16(26)18(28)24(19)3)17(27)22-12-13-4-6-14(21)7-5-13/h4-7,26H,8-12H2,1-3H3,(H,22,27)
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n/an/a 3n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183217
PNG
(CHEMBL206522 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2Cl)c(Cl)c1
Show InChI InChI=1S/C15H11Cl3N6O3S2/c16-8-1-3-10(17)13(5-8)24-15(21-22-23-24)28-7-14(25)20-12-4-2-9(6-11(12)18)29(19,26)27/h1-6H,7H2,(H,20,25)(H2,19,26,27)
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n/an/a 3n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183199
PNG
(2-(1-(3-chloro-2-methylphenyl)-1H-tetrazol-5-ylthi...)
Show SMILES Cc1c(Cl)cccc1-n1nnnc1SCC(=O)Nc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN6O3S/c1-10-11(17)5-4-8-13(10)22-16(19-20-21-22)27-9-15(24)18-12-6-2-3-7-14(12)23(25)26/h2-8H,9H2,1H3,(H,18,24)
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n/an/a 3n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183210
PNG
(2-(1-(2,5-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-5-6-10(17)13(7-9)22-15(19-20-21-22)27-8-14(24)18-11-3-1-2-4-12(11)23(25)26/h1-7H,8H2,(H,18,24)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183201
PNG
(CHEMBL379722 | N-(2-chloro-4-sulfamoyl-phenyl)-2-[...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)S(N)(=O)=O |(15.06,-12.69,;15.39,-11.18,;14.25,-10.14,;14.59,-8.64,;13.45,-7.6,;16.05,-8.17,;17.19,-9.2,;18.66,-8.73,;16.86,-10.72,;16.38,-6.66,;15.35,-5.51,;16.12,-4.18,;17.63,-4.5,;17.78,-6.04,;19.12,-6.81,;20.45,-6.04,;21.78,-6.81,;21.78,-8.35,;23.12,-6.05,;24.45,-6.82,;24.44,-8.36,;25.77,-9.13,;27.11,-8.36,;27.11,-6.82,;25.78,-6.05,;25.77,-4.51,;28.44,-9.13,;29.77,-9.9,;27.67,-10.47,;29.22,-7.8,)|
Show InChI InChI=1S/C18H19ClN6O3S2/c1-10-6-11(2)17(12(3)7-10)25-18(22-23-24-25)29-9-16(26)21-15-5-4-13(8-14(15)19)30(20,27)28/h4-8H,9H2,1-3H3,(H,21,26)(H2,20,27,28)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183193
PNG
(2-(1-(2,6-dichlorophenyl)-1H-tetrazol-5-ylthio)-N-...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1c(Cl)cccc1Cl |(6.73,-27,;5.4,-27.77,;4.07,-27,;5.41,-29.32,;6.74,-30.09,;6.74,-31.63,;5.4,-32.4,;4.07,-31.63,;4.08,-30.09,;2.75,-29.32,;1.41,-30.08,;1.41,-31.62,;.08,-29.31,;-1.25,-30.08,;-2.59,-29.31,;-2.74,-27.77,;-4.25,-27.45,;-5.02,-28.78,;-3.99,-29.93,;-4.32,-31.44,;-3.18,-32.47,;-1.71,-31.99,;-3.49,-33.97,;-4.97,-34.45,;-6.11,-33.41,;-5.78,-31.91,;-6.92,-30.87,)|
Show InChI InChI=1S/C15H10Cl2N6O3S/c16-9-4-3-5-10(17)14(9)22-15(19-20-21-22)27-8-13(24)18-11-6-1-2-7-12(11)23(25)26/h1-7H,8H2,(H,18,24)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183211
PNG
(CHEMBL205152 | N-(4-chloro-2-nitrophenyl)-2-(1-mes...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1[N+]([O-])=O |(-7.25,-49.05,;-6.92,-47.54,;-8.05,-46.5,;-7.72,-45,;-8.86,-43.96,;-6.26,-44.53,;-5.12,-45.56,;-3.65,-45.09,;-5.45,-47.08,;-5.93,-43.02,;-6.96,-41.87,;-6.18,-40.54,;-4.68,-40.86,;-4.52,-42.4,;-3.19,-43.17,;-1.86,-42.4,;-.52,-43.17,;-.53,-44.71,;.81,-42.41,;2.14,-43.18,;2.14,-44.72,;3.47,-45.49,;4.8,-44.72,;6.14,-45.5,;4.8,-43.18,;3.47,-42.41,;3.47,-40.86,;4.8,-40.09,;2.13,-40.09,)|
Show InChI InChI=1S/C18H17ClN6O3S/c1-10-6-11(2)17(12(3)7-10)24-18(21-22-23-24)29-9-16(26)20-14-5-4-13(19)8-15(14)25(27)28/h4-8H,9H2,1-3H3,(H,20,26)
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
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...)
BDBM22641
PNG
(2-{4-[2-(dimethylamino)acetyl]-1-methylpiperazin-2...)
Show SMILES CN(C)CC(=O)N1CCN(C)C(C1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C22H29FN6O4/c1-26(2)13-17(30)29-10-9-27(3)16(12-29)20-25-18(19(31)22(33)28(20)4)21(32)24-11-14-5-7-15(23)8-6-14/h5-8,16,31H,9-13H2,1-4H3,(H,24,32)
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n/an/a 4n/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 50: 4953-75 (2007)


Article DOI: 10.1021/jm0704705
BindingDB Entry DOI: 10.7270/Q2BZ64BS
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25352
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2...)
Show SMILES Cc1nnc([nH]1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H22FN7O4/c1-10-23-15(27-26-10)17(31)25-20(2,3)19-24-13(14(29)18(32)28(19)4)16(30)22-9-11-5-7-12(21)8-6-11/h5-8,29H,9H2,1-4H3,(H,22,30)(H,25,31)(H,23,26,27)
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n/an/a 4n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25343
PNG
(N-[2-(4-{[(4-fluoro-2-methanesulfonylphenyl)methyl...)
Show SMILES CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c(=O)n1C
Show InChI InChI=1S/C21H26FN5O7S/c1-21(2,25-17(30)19(32)26(3)4)20-24-14(15(28)18(31)27(20)5)16(29)23-10-11-7-8-12(22)9-13(11)35(6,33)34/h7-9,28H,10H2,1-6H3,(H,23,29)(H,25,30)
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n/an/a 4n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25337
PNG
(N-methyl-pyrimidinone derivative, 13 | {[2-(4-{[(4...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)C(O)=O
Show InChI InChI=1S/C18H19FN4O6/c1-18(2,22-14(26)16(28)29)17-21-11(12(24)15(27)23(17)3)13(25)20-8-9-4-6-10(19)7-5-9/h4-7,24H,8H2,1-3H3,(H,20,25)(H,22,26)(H,28,29)
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n/an/a 4n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183198
PNG
(3-chloro-N-(3-(dimethylamino)propyl)-4-(2-(1-mesit...)
Show SMILES CN(C)CCCNC(=O)c1ccc(NC(=O)CSc2nnnn2-c2c(C)cc(C)cc2C)c(Cl)c1 |(11.95,-30.47,;10.62,-29.7,;10.62,-28.16,;9.29,-30.47,;7.95,-29.7,;6.62,-30.47,;5.29,-29.7,;3.95,-30.47,;3.95,-32.01,;2.62,-29.7,;1.28,-30.47,;-.05,-29.69,;-.04,-28.15,;-1.37,-27.38,;-2.71,-28.15,;-2.71,-29.69,;-4.04,-27.38,;-5.38,-28.14,;-6.71,-27.37,;-6.86,-25.84,;-8.37,-25.51,;-9.14,-26.84,;-8.12,-28,;-8.44,-29.5,;-9.91,-29.97,;-11.04,-28.93,;-10.24,-31.48,;-9.1,-32.52,;-9.43,-34.02,;-7.63,-32.05,;-7.3,-30.54,;-5.84,-30.07,;1.28,-27.38,;1.28,-25.84,;2.62,-28.15,)|
Show InChI InChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33)
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n/an/a 5n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183207
PNG
(CHEMBL377010 | N-(2-chlorophenyl)-2-(1-mesityl-1H-...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1Cl |(7.91,-30.7,;8.21,-29.19,;7.04,-28.18,;7.34,-26.66,;6.17,-25.65,;8.79,-26.15,;9.95,-27.16,;11.41,-26.65,;9.67,-28.68,;9.07,-24.63,;8.02,-23.51,;8.76,-22.16,;10.27,-22.45,;10.46,-23.98,;11.81,-24.72,;13.13,-23.92,;14.48,-24.66,;14.52,-26.2,;15.8,-23.86,;17.15,-24.6,;17.18,-26.14,;18.52,-26.88,;19.84,-26.08,;19.8,-24.53,;18.45,-23.8,;18.41,-22.26,)|
Show InChI InChI=1S/C18H18ClN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)
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n/an/a 5n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM27606
PNG
(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]s...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc2ccccc12
Show InChI InChI=1S/C19H14N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h1-11H,12H2,(H,20,26)
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n/an/a 5n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
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...)
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...)
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...)
BDBM25350
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imid...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cnc[nH]1
Show InChI InChI=1S/C20H21FN6O4/c1-20(2,26-16(29)13-9-22-10-24-13)19-25-14(15(28)18(31)27(19)3)17(30)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,28H,8H2,1-3H3,(H,22,24)(H,23,30)(H,26,29)
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n/an/a 6n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50183206
PNG
(CHEMBL381513 | N-(2-bromophenyl)-2-(1-mesityl-1H-t...)
Show SMILES Cc1cc(C)c(c(C)c1)-n1nnnc1SCC(=O)Nc1ccccc1Br |(15.19,-14.32,;15.52,-12.82,;14.38,-11.78,;14.72,-10.27,;13.58,-9.23,;16.18,-9.8,;17.32,-10.84,;18.79,-10.36,;16.99,-12.35,;16.51,-8.3,;15.48,-7.14,;16.26,-5.81,;17.76,-6.14,;17.92,-7.67,;19.25,-8.44,;20.58,-7.67,;21.92,-8.45,;21.91,-9.99,;23.25,-7.68,;24.58,-8.45,;24.58,-9.99,;25.91,-10.76,;27.24,-10,;27.24,-8.45,;25.91,-7.68,;25.91,-6.14,)|
Show InChI InChI=1S/C18H18BrN5OS/c1-11-8-12(2)17(13(3)9-11)24-18(21-22-23-24)26-10-16(25)20-15-7-5-4-6-14(15)19/h4-9H,10H2,1-3H3,(H,20,25)
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type Reverse Transcriptase


Bioorg Med Chem Lett 16: 2748-52 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.024
BindingDB Entry DOI: 10.7270/Q2D79B1R
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...)
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...)
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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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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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...)
BDBM25331
PNG
(2-(2-acetamidopropan-2-yl)-N-[(4-fluorophenyl)meth...)
Show SMILES CC(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C18H21FN4O4/c1-10(24)22-18(2,3)17-21-13(14(25)16(27)23(17)4)15(26)20-9-11-5-7-12(19)8-6-11/h5-8,25H,9H2,1-4H3,(H,20,26)(H,22,24)
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n/an/a 7n/an/an/an/a7.837



Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25347
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1ncccn1
Show InChI InChI=1S/C21H21FN6O4/c1-21(2,27-18(31)16-23-9-4-10-24-16)20-26-14(15(29)19(32)28(20)3)17(30)25-11-12-5-7-13(22)8-6-12/h4-10,29H,11H2,1-3H3,(H,25,30)(H,27,31)
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Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25348
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cnco1
Show InChI InChI=1S/C20H20FN5O5/c1-20(2,25-16(28)13-9-22-10-31-13)19-24-14(15(27)18(30)26(19)3)17(29)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,27H,8H2,1-3H3,(H,23,29)(H,25,28)
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Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM22644
PNG
(2-[4-(benzenesulfonyl)-1-methylpiperazin-2-yl]-N-[...)
Show SMILES CN1CCN(CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C24H26FN5O5S/c1-28-12-13-30(36(34,35)18-6-4-3-5-7-18)15-19(28)22-27-20(21(31)24(33)29(22)2)23(32)26-14-16-8-10-17(25)11-9-16/h3-11,19,31H,12-15H2,1-2H3,(H,26,32)
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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 50: 4953-75 (2007)


Article DOI: 10.1021/jm0704705
BindingDB Entry DOI: 10.7270/Q2BZ64BS
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...)
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...)
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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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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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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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...)
BDBM25332
PNG
(N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(2-methanes...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NS(C)(=O)=O
Show InChI InChI=1S/C17H21FN4O5S/c1-17(2,21-28(4,26)27)16-20-12(13(23)15(25)22(16)3)14(24)19-9-10-5-7-11(18)8-6-10/h5-8,21,23H,9H2,1-4H3,(H,19,24)
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Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM25349
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cn1c(nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O)C(C)(C)NC(=O)c1cscn1
Show InChI InChI=1S/C20H20FN5O4S/c1-20(2,25-16(28)13-9-31-10-23-13)19-24-14(15(27)18(30)26(19)3)17(29)22-8-11-4-6-12(21)7-5-11/h4-7,9-10,27H,8H2,1-3H3,(H,22,29)(H,25,28)
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Merck Research Laboratories



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: 5843-55 (2008)


Article DOI: 10.1021/jm800245z
BindingDB Entry DOI: 10.7270/Q2QJ7FMR
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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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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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...)
BDBM22645
PNG
(2-[4-(dimethylsulfamoyl)-1-methylpiperazin-2-yl]-N...)
Show SMILES CN(C)S(=O)(=O)N1CCN(C)C(C1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H27FN6O5S/c1-24(2)33(31,32)27-10-9-25(3)15(12-27)18-23-16(17(28)20(30)26(18)4)19(29)22-11-13-5-7-14(21)8-6-13/h5-8,15,28H,9-12H2,1-4H3,(H,22,29)
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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 50: 4953-75 (2007)


Article DOI: 10.1021/jm0704705
BindingDB Entry DOI: 10.7270/Q2BZ64BS
More data for this
Ligand-Target Pair
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