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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'clark' and Initial = 'ad'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50369390
PNG
(CHEMBL54224)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
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n/an/a 223n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50369390
PNG
(CHEMBL54224)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
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n/an/a 223n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase E138K mutant-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50369390
PNG
(CHEMBL54224)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
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n/an/a 244n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase K101E mutant-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33960
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H20N2O3/c1-29-24-16-13-18-7-5-6-10-22(18)23(24)17-26-27-25(28)19-11-14-21(15-12-19)30-20-8-3-2-4-9-20/h2-17H,1H3,(H,27,28)/b26-17+
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n/an/a 400n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a 500n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33959
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H20N2O2/c1-29-24-16-15-20-9-5-6-10-22(20)23(24)17-26-27-25(28)21-13-11-19(12-14-21)18-7-3-2-4-8-18/h2-17H,1H3,(H,27,28)/b26-17+
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n/an/a 500n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,D666N,K669R,T814F,K818Q,C879S]/[600-1151,D666N,K669R,T814F,K818Q,C879S]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a 500n/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50175609
PNG
(5-{3-[4-Amino-9-(tert-butyl-dimethyl-silanyloxy)-6...)
Show SMILES CNC(=O)CCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O |c:32|
Show InChI InChI=1S/C30H54N4O9SSi2/c1-20-17-34(27(37)33(25(20)36)16-14-13-15-23(35)32-8)26-24(42-46(11,12)29(5,6)7)30(21(31)19-44(38,39)43-30)22(41-26)18-40-45(9,10)28(2,3)4/h17,19,22,24,26H,13-16,18,31H2,1-12H3,(H,32,35)
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n/an/a 560n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,Y780C]/[600-1151,Y780C]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a 650n/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,L699I,K702N,C879S]/[600-1151,L699I,K702N,C879S]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a 700n/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,V705A,Y780C,C879S]/[600-1151,V705A,Y780C,C879S]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a 850n/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33961
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)C1CCC(CC1)c1ccc(Cl)cc1 |(-7.76,3.32,;-9.3,3.33,;-10.06,4.66,;-11.6,4.67,;-12.37,6,;-11.59,7.34,;-12.36,8.67,;-11.58,10,;-10.04,10,;-9.28,8.66,;-10.05,7.33,;-9.29,5.99,;-7.75,5.99,;-6.98,4.66,;-5.44,4.66,;-4.67,3.33,;-5.44,1.99,;-3.13,3.33,;-2.3,4.63,;-.76,4.56,;-.05,3.2,;-.87,1.9,;-2.41,1.96,;1.49,3.14,;2.2,4.51,;3.74,4.57,;4.57,3.28,;6.11,3.34,;3.86,1.91,;2.32,1.84,)|
Show InChI InChI=1S/C25H25ClN2O2/c1-30-24-15-12-19-4-2-3-5-22(19)23(24)16-27-28-25(29)20-8-6-17(7-9-20)18-10-13-21(26)14-11-18/h2-5,10-17,20H,6-9H2,1H3,(H,28,29)/b27-16+
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n/an/a 1.00E+3n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50169035
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O |c:21|
Show InChI InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,Y787L]/[600-1151,Y787L]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a 1.20E+3n/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33958
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H24N2O2/c1-23(2,3)18-12-9-17(10-13-18)22(26)25-24-15-20-19-8-6-5-7-16(19)11-14-21(20)27-4/h5-15H,1-4H3,(H,25,26)/b24-15+
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n/an/a 2.00E+3n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33957
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C21H21N3O2/c1-24(2)17-11-8-16(9-12-17)21(25)23-22-14-19-18-7-5-4-6-15(18)10-13-20(19)26-3/h4-14H,1-3H3,(H,23,25)/b22-14+
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n/an/a 2.00E+3n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50192289
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O |c:21|
Show InChI InChI=1S/C25H45N3O8SSi2/c1-16-13-28(22(30)27(8)20(16)29)21-19(35-39(11,12)24(5,6)7)25(17(26)15-37(31,32)36-25)18(34-21)14-33-38(9,10)23(2,3)4/h13,15,18-19,21H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33958
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H24N2O2/c1-23(2,3)18-12-9-17(10-13-18)22(26)25-24-15-20-19-8-6-5-7-16(19)11-14-21(20)27-4/h5-15H,1-4H3,(H,25,26)/b24-15+
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n/an/a 3.00E+3n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483735
PNG
(CHEMBL1766951)
Show SMILES [#6]-c1cn(-[#6@@H]-2-[#8]-[#6@H](-[#6]-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])[C@@]3([#8]S(=O)(=O)[#6]=[#6]3)[#6@H]-2-[#8][Si;v4]([#6])([#6])C([#6])([#6])[#6])c(=O)n(-[#6])c1=O |r,c:21|
Show InChI InChI=1S/C25H44N2O8SSi2/c1-17-15-27(22(29)26(8)20(17)28)21-19(34-38(11,12)24(5,6)7)25(13-14-36(30,31)35-25)18(33-21)16-32-37(9,10)23(2,3)4/h13-15,18-19,21H,16H2,1-12H3/t18-,19+,21-,25-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 reverse transcriptase-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33959
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H20N2O2/c1-29-24-16-15-20-9-5-6-10-22(20)23(24)17-26-27-25(28)21-13-11-19(12-14-21)18-7-3-2-4-8-18/h2-17H,1H3,(H,27,28)/b26-17+
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n/an/a 5.00E+3n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33960
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H20N2O3/c1-29-24-16-13-18-7-5-6-10-22(18)23(24)17-26-27-25(28)19-11-14-21(15-12-19)30-20-8-3-2-4-9-20/h2-17H,1H3,(H,27,28)/b26-17+
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n/an/a 7.00E+3n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33961
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)C1CCC(CC1)c1ccc(Cl)cc1 |(-7.76,3.32,;-9.3,3.33,;-10.06,4.66,;-11.6,4.67,;-12.37,6,;-11.59,7.34,;-12.36,8.67,;-11.58,10,;-10.04,10,;-9.28,8.66,;-10.05,7.33,;-9.29,5.99,;-7.75,5.99,;-6.98,4.66,;-5.44,4.66,;-4.67,3.33,;-5.44,1.99,;-3.13,3.33,;-2.3,4.63,;-.76,4.56,;-.05,3.2,;-.87,1.9,;-2.41,1.96,;1.49,3.14,;2.2,4.51,;3.74,4.57,;4.57,3.28,;6.11,3.34,;3.86,1.91,;2.32,1.84,)|
Show InChI InChI=1S/C25H25ClN2O2/c1-30-24-15-12-19-4-2-3-5-22(19)23(24)16-27-28-25(29)20-8-6-17(7-9-20)18-10-13-21(26)14-11-18/h2-5,10-17,20H,6-9H2,1H3,(H,28,29)/b27-16+
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n/an/a 7.50E+3n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33956
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc(cc1)C(=O)N\N=C\c1c(OC)ccc2ccccc12
Show InChI InChI=1S/C20H18N2O3/c1-24-16-10-7-15(8-11-16)20(23)22-21-13-18-17-6-4-3-5-14(17)9-12-19(18)25-2/h3-13H,1-2H3,(H,22,23)/b21-13+
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n/an/a 1.20E+4n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33955
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C20H18N2O2/c1-14-7-9-16(10-8-14)20(23)22-21-13-18-17-6-4-3-5-15(17)11-12-19(18)24-2/h3-13H,1-2H3,(H,22,23)/b21-13+
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n/an/a 1.50E+4n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33954
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccccc1
Show InChI InChI=1S/C19H16N2O2/c1-23-18-12-11-14-7-5-6-10-16(14)17(18)13-20-21-19(22)15-8-3-2-4-9-15/h2-13H,1H3,(H,21,22)/b20-13+
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n/an/a 1.50E+4n/an/an/an/a8.037



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33953
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH))
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
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n/an/a>2.50E+4n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33957
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C21H21N3O2/c1-24(2)17-11-8-16(9-12-17)21(25)23-22-14-19-18-7-5-4-6-15(18)10-13-20(19)26-3/h4-14H,1-3H3,(H,23,25)/b22-14+
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n/an/a>5.00E+4n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33955
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C20H18N2O2/c1-14-7-9-16(10-8-14)20(23)22-21-13-18-17-6-4-3-5-15(17)11-12-19(18)24-2/h3-13H,1-2H3,(H,22,23)/b21-13+
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n/an/a>5.00E+4n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33954
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc2ccccc2c1\C=N\NC(=O)c1ccccc1
Show InChI InChI=1S/C19H16N2O2/c1-23-18-12-11-14-7-5-6-10-16(14)17(18)13-20-21-19(22)15-8-3-2-4-9-15/h2-13H,1H3,(H,21,22)/b20-13+
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n/an/a>5.00E+4n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,C879S]/[600-1151,C879S]


(Human immunodeficiency virus type 1)
BDBM33956
PNG
(dihydroxy benzoyl naphthyl hydrazone (DHBNH) analo...)
Show SMILES COc1ccc(cc1)C(=O)N\N=C\c1c(OC)ccc2ccccc12
Show InChI InChI=1S/C20H18N2O3/c1-24-16-10-7-15(8-11-16)20(23)22-21-13-18-17-6-4-3-5-14(17)9-12-19(18)25-2/h3-13H,1-2H3,(H,22,23)/b21-13+
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n/an/a>5.00E+4n/an/an/an/a7.837



Rutgers University



Assay Description
HIV-1 RT RDDP activity was generally determined by a fixed time assay. Briefly, reaction mixtures contained p51/p66 RT, template-primer, and [3H]-TTP...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50192289
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O |c:21|
Show InChI InChI=1S/C25H45N3O8SSi2/c1-16-13-28(22(30)27(8)20(16)29)21-19(35-39(11,12)24(5,6)7)25(17(26)15-37(31,32)36-25)18(34-21)14-33-38(9,10)23(2,3)4/h13,15,18-19,21H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
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n/an/a>1.65E+5n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase E138K mutant-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50192289
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O |c:21|
Show InChI InChI=1S/C25H45N3O8SSi2/c1-16-13-28(22(30)27(8)20(16)29)21-19(35-39(11,12)24(5,6)7)25(17(26)15-37(31,32)36-25)18(34-21)14-33-38(9,10)23(2,3)4/h13,15,18-19,21H,14,26H2,1-12H3/t18-,19+,21-,25-/m1/s1
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n/an/a>1.65E+5n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase K101E mutant-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50169035
PNG
(1-[(5R,6R,8R,9R)-4-amino-9-(tert-butyl-dimethyl-si...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O |c:21|
Show InChI InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1
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n/an/a>1.69E+5n/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase E138K mutant-mediated polymerization reaction after 30 mins


J Med Chem 54: 2727-37 (2011)


Article DOI: 10.1021/jm101536x
BindingDB Entry DOI: 10.7270/Q2PZ5CPW
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [600-1028,D666N,K669R,T814F,K818Q,C879S]/[600-1151,D666N,K669R,T814F,K818Q,C879S]


(Human immunodeficiency virus type 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/an/an/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,L699I,K702N,C879S]/[600-1151,L699I,K702N,C879S]


(Human immunodeficiency virus type 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/an/an/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,V705A,Y780C,C879S]/[600-1151,V705A,Y780C,C879S]


(Human immunodeficiency virus type 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/an/an/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,Y787L]/[600-1151,Y787L]


(Human immunodeficiency virus type 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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Article
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n/an/an/an/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [600-1028,Y780C]/[600-1151,Y780C]


(Human immunodeficiency virus type 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/an/an/an/an/an/an/an/a



Rutgers University



Assay Description
To assess the effect of inhibitors, RT RNH activity was measured using a FRET-based microplate fluorescence assay. Briefly, the RNA-DNA hybrid duplex...


ACS Chem Biol 1: 702-12 (2006)


Article DOI: 10.1021/cb600303y
BindingDB Entry DOI: 10.7270/Q2FF3QQC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)