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PubMed code 9857095

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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/RNaseH


(Human immunodeficiency virus 1)		BDBM50369418
PNG
(CHEMBL58711 | R-87027)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(Cl)ccc3[nH]c2=S |r,wD:1.0,(3.24,.55,;1.7,.51,;1,1.88,;-.51,2.18,;-1.69,1.19,;-1.65,-.35,;-.42,-1.28,;1.07,-.89,;2.07,-2.07,;3.58,-1.8,;4.58,-2.98,;6.09,-2.71,;4.05,-4.42,;-3.1,-1.07,;-3.17,-2.61,;-4.4,-.26,;-4.35,1.28,;-3,2,;-2.63,3.5,;-1.09,3.61,;-.28,4.92,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036586
PNG
((S)-5-Fluoro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(F)ccc3[nH]c2=S |wD:1.0,(11.63,-15.32,;11.63,-13.78,;13.01,-13.12,;13.34,-11.61,;12.35,-10.4,;10.83,-10.41,;9.87,-11.63,;10.23,-13.12,;9.03,-14.11,;7.58,-13.56,;6.39,-14.53,;4.94,-13.98,;6.62,-16.05,;10.05,-9.08,;8.51,-9.1,;10.81,-7.75,;12.35,-7.75,;13.12,-9.08,;14.62,-9.41,;14.79,-10.93,;16.12,-11.69,)|
Show InChI InChI=1S/C16H20FN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036599
PNG
((S)-5,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-t...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(C)ccc3[nH]c2=S |wD:1.0,(11.98,-15.32,;11.98,-13.78,;13.36,-13.12,;13.69,-11.61,;12.7,-10.4,;11.18,-10.41,;10.22,-11.63,;10.58,-13.12,;9.38,-14.11,;7.93,-13.56,;6.74,-14.53,;5.29,-13.98,;6.98,-16.05,;10.4,-9.08,;8.86,-9.1,;11.16,-7.75,;12.7,-7.75,;13.48,-9.08,;14.97,-9.41,;15.14,-10.93,;16.47,-11.69,)|
Show InChI InChI=1S/C17H23N3S/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1
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n/an/a 1.36E+4n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036570
PNG
((S)-5-Ethynyl-8-methyl-7-(3-methyl-but-2-enyl)-6,7...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(ccc3[nH]c2=S)C#C |wD:1.0,(12.14,-15.83,;12.13,-14.29,;13.51,-13.61,;13.84,-12.11,;12.86,-10.9,;11.32,-10.92,;10.37,-12.13,;10.73,-13.63,;9.54,-14.61,;8.1,-14.05,;6.91,-15.03,;7.15,-16.55,;5.47,-14.47,;10.55,-9.6,;11.32,-8.27,;12.86,-8.26,;13.63,-9.59,;15.13,-9.92,;15.28,-11.43,;16.62,-12.19,;9.01,-9.6,;7.47,-9.6,)|
Show InChI InChI=1S/C18H21N3S/c1-5-14-6-7-16-17-15(14)11-20(9-8-12(2)3)13(4)10-21(17)18(22)19-16/h1,6-8,13H,9-11H2,2-4H3,(H,19,22)/t13-/m0/s1
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n/an/a 2.95E+4n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036605
PNG
((S)-5-Methoxy-8-methyl-7-(3-methyl-but-2-enyl)-6,7...)
Show SMILES COc1ccc2[nH]c(=S)n3C[C@H](C)N(CC=C(C)C)Cc1c23 |wU:11.11,(6.69,-4.68,;6.69,-6.22,;8.02,-6.99,;8.02,-8.54,;9.35,-9.31,;10.68,-8.54,;12.14,-9.03,;13.05,-7.78,;14.59,-7.79,;12.15,-6.53,;12.7,-4.99,;11.76,-3.35,;12.7,-1.71,;9.95,-3.41,;9.24,-2.04,;10.07,-.73,;9.35,.63,;10.17,1.93,;7.81,.69,;8.96,-4.75,;9.35,-6.24,;10.69,-7.01,)|
Show InChI InChI=1S/C17H23N3OS/c1-11(2)7-8-19-10-13-15(21-4)6-5-14-16(13)20(9-12(19)3)17(22)18-14/h5-7,12H,8-10H2,1-4H3,(H,18,22)/t12-/m0/s1
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n/an/a 3.39E+4n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50279762
PNG
((5S)-9-chloro-5-methyl-6-(3-methylbut-2-enyl)-4,5,...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |wD:1.0,(11.88,-16.19,;11.86,-14.64,;13.24,-13.98,;13.57,-12.47,;12.6,-11.27,;11.07,-11.28,;10.11,-12.49,;10.46,-13.99,;9.27,-14.97,;7.83,-14.43,;6.62,-15.39,;5.19,-14.85,;6.87,-16.91,;10.3,-9.95,;11.06,-8.61,;10.27,-7.28,;12.6,-8.61,;13.37,-9.95,;14.87,-10.27,;15.02,-11.79,;16.37,-12.56,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM1433
PNG
((11S)-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |r,wD:1.0,(16.54,-10.87,;15.69,-9.78,;16.51,-8.45,;15.85,-7.02,;14.39,-6.55,;13.06,-7.32,;12.7,-8.76,;13.8,-9.86,;13.16,-11.23,;14.12,-12.51,;13.35,-13.93,;11.94,-14.42,;14.15,-15.25,;11.72,-6.55,;11.72,-5.01,;13.06,-4.24,;14.39,-5.01,;15.85,-4.53,;16.76,-5.78,;18.33,-5.78,)|
Show InChI InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036595
PNG
((S)-8-Methyl-7-(3-methyl-but-2-enyl)-1-thioxo-1,2,...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(ccc3[nH]c2=S)C#N |wD:1.0,(12.67,-15.73,;12.67,-14.19,;14.05,-13.51,;14.37,-12.01,;13.39,-10.8,;11.87,-10.81,;10.91,-12.03,;11.26,-13.53,;10.07,-14.5,;8.63,-13.95,;7.43,-14.93,;7.67,-16.45,;5.99,-14.37,;11.09,-9.49,;11.85,-8.16,;13.39,-8.15,;14.16,-9.48,;15.66,-9.81,;15.82,-11.33,;17.15,-12.08,;9.55,-9.49,;8.01,-9.49,)|
Show InChI InChI=1S/C17H20N4S/c1-11(2)6-7-20-10-14-13(8-18)4-5-15-16(14)21(9-12(20)3)17(22)19-15/h4-6,12H,7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
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n/an/a 5.63E+4n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036573
PNG
((S)-5-Ethynyl-8-methyl-7-(3-methyl-but-2-enyl)-6,7...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(ccc3[nH]c2=O)C#C |wD:1.0,(12.86,-15.82,;12.86,-14.28,;14.23,-13.61,;14.56,-12.09,;13.59,-10.9,;12.05,-10.9,;11.09,-12.12,;11.46,-13.63,;10.27,-14.59,;8.83,-14.05,;7.63,-15.03,;7.87,-16.54,;6.19,-14.47,;11.28,-9.59,;12.05,-8.26,;13.59,-8.24,;14.36,-9.57,;15.85,-9.9,;16.01,-11.42,;17.34,-12.19,;9.74,-9.6,;8.2,-9.59,)|
Show InChI InChI=1S/C18H21N3O/c1-5-14-6-7-16-17-15(14)11-20(9-8-12(2)3)13(4)10-21(17)18(22)19-16/h1,6-8,13H,9-11H2,2-4H3,(H,19,22)/t13-/m0/s1
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n/an/a 4.37E+5n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036572
PNG
((S)-5,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-t...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(C)ccc3[nH]c2=O |wD:1.0,(11.74,-14.8,;11.74,-13.26,;13.11,-12.58,;13.44,-11.08,;12.47,-9.88,;10.93,-9.89,;9.97,-11.11,;10.34,-12.61,;9.15,-13.58,;7.71,-13.03,;6.51,-14.01,;5.07,-13.45,;6.75,-15.52,;10.16,-8.57,;8.62,-8.57,;10.93,-7.24,;12.47,-7.23,;13.24,-8.56,;14.73,-8.89,;14.89,-10.41,;16.22,-11.16,)|
Show InChI InChI=1S/C17H23N3O/c1-11(2)7-8-19-10-14-12(3)5-6-15-16(14)20(9-13(19)4)17(21)18-15/h5-7,13H,8-10H2,1-4H3,(H,18,21)/t13-/m0/s1
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n/an/a 9.89E+5n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036603
PNG
((S)-8-Methyl-7-(3-methyl-but-2-enyl)-1-oxo-1,2,6,7...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(ccc3[nH]c2=O)C#N |wD:1.0,(12.46,-15.2,;12.46,-13.65,;13.84,-12.99,;14.17,-11.48,;13.19,-10.28,;11.66,-10.29,;10.7,-11.5,;11.05,-13,;9.86,-13.98,;8.42,-13.44,;7.22,-14.4,;7.46,-15.92,;5.78,-13.86,;10.89,-8.96,;11.64,-7.62,;13.19,-7.62,;13.96,-8.96,;15.45,-9.28,;15.62,-10.8,;16.95,-11.57,;9.35,-8.97,;7.8,-8.97,)|
Show InChI InChI=1S/C17H20N4O/c1-11(2)6-7-20-10-14-13(8-18)4-5-15-16(14)21(9-12(20)3)17(22)19-15/h4-6,12H,7,9-10H2,1-3H3,(H,19,22)/t12-/m0/s1
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n/an/a 1.14E+6n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50068796
PNG
((S)-8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetra...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)cccc3[nH]c2=O |wD:1.0,(4.45,-10.02,;4.45,-8.47,;5.83,-7.79,;6.16,-6.29,;5.18,-5.08,;3.65,-5.1,;2.69,-6.31,;3.05,-7.82,;1.86,-8.79,;.41,-8.24,;-.79,-9.22,;-2.24,-8.66,;-.55,-10.74,;2.88,-3.77,;3.63,-2.44,;5.18,-2.43,;5.95,-3.76,;7.44,-4.09,;7.61,-5.61,;8.94,-6.37,)|
Show InChI InChI=1S/C16H21N3O/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m0/s1
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n/an/a 3.16E+6n/an/an/an/an/an/a



Western Maryland College

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.

J Med Chem 41: 5272-86 (1999)


Article DOI: 10.1021/jm9804174
BindingDB Entry DOI: 10.7270/Q28S4QM9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%