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PubMed code 8667357

Compile data set for download or QSAR
Found 33 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)		BDBM50050814
PNG
(5-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1Cn2c3c(CN1CC=C(C)C)c(Cl)ccc3[nH]c2=S |(13.69,-4.97,;12.16,-5,;11.48,-3.62,;9.99,-3.27,;8.8,-4.23,;8.8,-5.78,;9.99,-6.74,;11.48,-6.4,;12.44,-7.62,;11.87,-9.05,;12.82,-10.26,;12.25,-11.69,;14.35,-10.03,;7.47,-6.55,;7.47,-8.09,;6.13,-5.78,;6.13,-4.23,;7.47,-3.46,;7.8,-1.96,;9.45,-1.84,;10.35,-.58,)|
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)
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n/an/a 5n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036529
PNG
(5-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1N(CC=C(C)C)CCn2c3c1c(Cl)ccc3[nH]c2=S |(11.38,-10.62,;11.72,-9.11,;13.22,-8.76,;14.17,-9.99,;13.6,-11.42,;14.55,-12.63,;16.09,-12.41,;13.97,-14.06,;13.88,-7.36,;13.22,-5.99,;11.72,-5.63,;10.51,-6.59,;10.51,-8.15,;9.18,-8.92,;9.18,-10.46,;7.85,-8.15,;7.85,-6.59,;9.18,-5.82,;9.51,-4.32,;11.17,-4.2,;12.08,-2.94,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)
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n/an/a 12n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036496
PNG
(4-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1N(CC=C(C)C)CCn2c3c1cc(Cl)cc3[nH]c2=S |(12.06,-10.59,;12.39,-9.08,;13.88,-8.74,;14.7,-10.06,;13.94,-11.41,;14.74,-12.74,;16.27,-12.72,;13.98,-14.09,;14.6,-7.11,;13.86,-5.78,;12.35,-5.54,;11.2,-6.57,;11.2,-8.12,;9.88,-8.89,;8.54,-8.12,;7.2,-8.9,;8.54,-6.57,;9.88,-5.8,;10.2,-4.31,;11.73,-4.15,;12.52,-2.82,)|
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-6-7-20-15-13(11(19)3)8-12(17)9-14(15)18-16(20)21/h4,8-9,11H,5-7H2,1-3H3,(H,18,21)
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n/an/a 23n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010217
PNG
(8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-...)
Show SMILES CC1Cn2c3c(CN1CC(C)=C)cccc3[nH]c2=S
Show InChI InChI=1S/C15H19N3S/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)
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n/an/a 26n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050813
PNG
(4-Chloro-7-cyclopropylmethyl-8-methyl-6,7,8,9-tetr...)
Show SMILES CC1Cn2c3c(CN1CC1CC1)cc(Cl)cc3[nH]c2=S
Show InChI InChI=1S/C15H18ClN3S/c1-9-6-19-14-11(8-18(9)7-10-2-3-10)4-12(16)5-13(14)17-15(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,20)
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n/an/a 34n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050812
PNG
((6R,8R)-6,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8...)
Show SMILES C[C@@H]1Cn2c3c(cccc3[nH]c2=S)[C@@H](C)N1CC=C(C)C |wU:1.0,wD:13.15,(15.41,-7.33,;13.87,-7.35,;13.19,-5.97,;11.7,-5.63,;10.51,-6.59,;10.51,-8.13,;9.18,-8.9,;7.84,-8.13,;7.84,-6.59,;9.18,-5.82,;9.5,-4.3,;11.16,-4.18,;12.06,-2.92,;11.7,-9.08,;11.36,-10.6,;13.19,-8.75,;14.15,-9.97,;13.58,-11.39,;14.54,-12.61,;13.96,-14.05,;16.06,-12.4,)|
Show InChI InChI=1S/C17H23N3S/c1-11(2)8-9-19-12(3)10-20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010215
PNG
(4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=S |(12.54,-6.89,;11.15,-6.2,;9.93,-7.08,;8.43,-6.69,;7.87,-5.24,;8.57,-3.87,;10.1,-3.61,;11.25,-4.64,;12.66,-4.03,;13.9,-4.98,;15.31,-4.37,;15.5,-2.85,;16.54,-5.31,;7.73,-2.58,;6.2,-2.66,;5.35,-1.38,;5.5,-4.05,;6.34,-5.34,;5.94,-6.82,;7.24,-7.65,;7.33,-9.19,)|
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)
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n/an/a 43n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036564
PNG
(5-Chloro-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...)
Show SMILES CC(C)=CCN1CCn2c3c(C1)c(Cl)ccc3[nH]c2=S |(15.6,-12.75,;14.06,-12.77,;13.31,-14.11,;13.27,-11.44,;14.02,-10.09,;13.22,-8.74,;13.92,-7.12,;13.18,-5.79,;11.67,-5.54,;10.51,-6.58,;10.51,-8.13,;11.72,-9.09,;9.18,-8.9,;9.18,-10.44,;7.85,-8.13,;7.85,-6.58,;9.18,-5.81,;9.51,-4.3,;11.05,-4.16,;11.85,-2.83,)|
Show InChI InChI=1S/C15H18ClN3S/c1-10(2)5-6-18-7-8-19-14-11(9-18)12(16)3-4-13(14)17-15(19)20/h3-5H,6-9H2,1-2H3,(H,17,20)
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n/an/a 46n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010218
PNG
(7-Cyclopropylmethyl-8-methyl-6,7,8,9-tetrahydro-2H...)
Show SMILES CC1Cn2c3c(CN1CC1CC1)cccc3[nH]c2=S
Show InChI InChI=1S/C15H19N3S/c1-10-7-18-14-12(9-17(10)8-11-5-6-11)3-2-4-13(14)16-15(18)19/h2-4,10-11H,5-9H2,1H3,(H,16,19)
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n/an/a 60n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036510
PNG
(6-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...)
Show SMILES CC1N(CC=C(C)C)CCn2c3c1cccc3[nH]c2=S |(11.37,-10.6,;11.71,-9.08,;13.21,-8.75,;14.01,-10.09,;13.26,-11.44,;14.05,-12.77,;13.3,-14.12,;15.59,-12.75,;13.91,-7.12,;13.17,-5.79,;11.67,-5.54,;10.51,-6.59,;10.51,-8.13,;9.18,-8.9,;7.85,-8.13,;7.85,-6.59,;9.18,-5.82,;9.5,-4.3,;11.04,-4.16,;11.84,-2.83,)|
Show InChI InChI=1S/C16H21N3S/c1-11(2)7-8-18-9-10-19-15-13(12(18)3)5-4-6-14(15)17-16(19)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)
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n/an/a 78n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
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 97n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036501
PNG
(5-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1N(CC=C(C)C)CCn2c3c1c(Cl)ccc3[nH]c2=O |(11.38,-10.62,;11.72,-9.11,;13.22,-8.76,;14.17,-9.99,;13.6,-11.42,;14.55,-12.63,;13.97,-14.06,;16.09,-12.41,;13.88,-7.36,;13.22,-5.99,;11.72,-5.63,;10.51,-6.59,;10.51,-8.15,;9.18,-8.92,;9.18,-10.46,;7.85,-8.15,;7.85,-6.59,;9.18,-5.82,;9.51,-4.32,;11.17,-4.2,;12.08,-2.94,)|
Show InChI InChI=1S/C16H20ClN3O/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)
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n/an/a 145n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036506
PNG
(4-Chloro-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...)
Show SMILES CC(C)=CCN1CCn2c3c(C1)cc(Cl)cc3[nH]c2=S |(16.27,-12.71,;14.74,-12.73,;13.98,-14.07,;13.94,-11.41,;14.7,-10.06,;13.88,-8.71,;14.6,-7.1,;13.86,-5.77,;12.35,-5.52,;11.2,-6.56,;11.2,-8.11,;12.39,-9.06,;9.88,-8.88,;8.54,-8.11,;7.2,-8.89,;8.54,-6.56,;9.88,-5.8,;10.2,-4.29,;11.73,-4.14,;12.52,-2.82,)|
Show InChI InChI=1S/C15H18ClN3S/c1-10(2)3-4-18-5-6-19-14-11(9-18)7-12(16)8-13(14)17-15(19)20/h3,7-8H,4-6,9H2,1-2H3,(H,17,20)
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n/an/a 160n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036543
PNG
(4-Chloro-6-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1N(CC=C(C)C)CCn2c3c1cc(Cl)cc3[nH]c2=O |(12.09,-10.6,;12.42,-9.08,;13.91,-8.75,;14.73,-10.09,;13.97,-11.44,;14.77,-12.77,;14.01,-14.11,;16.31,-12.75,;14.64,-7.12,;13.89,-5.79,;12.37,-5.54,;11.23,-6.59,;11.23,-8.13,;9.9,-8.9,;8.56,-8.13,;7.22,-8.92,;8.56,-6.59,;9.9,-5.82,;10.23,-4.3,;11.76,-4.16,;12.55,-2.83,)|
Show InChI InChI=1S/C16H20ClN3O/c1-10(2)4-5-19-6-7-20-15-13(11(19)3)8-12(17)9-14(15)18-16(20)21/h4,8-9,11H,5-7H2,1-3H3,(H,18,21)
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n/an/a 160n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010225
PNG
(4-Chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-...)
Show SMILES CC1Cn2c3c(CN1CC=C(C)C)cc(Cl)cc3[nH]c2=O |(15.41,-3.95,;13.87,-3.97,;13.21,-2.59,;11.72,-2.25,;10.51,-3.21,;10.51,-4.75,;11.72,-5.7,;13.21,-5.37,;14.17,-6.59,;13.59,-8.01,;14.55,-9.23,;13.97,-10.67,;16.08,-9.02,;9.18,-5.52,;7.85,-4.75,;6.5,-5.54,;7.85,-3.21,;9.18,-2.44,;9.51,-.92,;11.16,-.8,;12.08,.46,)|
Show InChI InChI=1S/C16H20ClN3O/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)
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n/an/a 180n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050818
PNG
((6S,8R)-4-Chloro-6,8-dimethyl-7-(3-methyl-but-2-en...)
Show SMILES C[C@@H]1Cn2c3c(cc(Cl)cc3[nH]c2=O)[C@H](C)N1CC=C(C)C |wU:14.16,1.0,(15.76,-6.79,;14.22,-6.81,;13.56,-5.44,;12.07,-5.09,;10.86,-6.04,;10.86,-7.58,;9.54,-8.36,;8.21,-7.58,;6.86,-8.37,;8.21,-6.04,;9.54,-5.27,;9.86,-3.77,;11.52,-3.66,;12.43,-2.4,;12.07,-8.55,;11.73,-10.06,;13.56,-8.21,;14.51,-9.44,;13.94,-10.86,;14.89,-12.07,;16.42,-11.84,;14.31,-13.5,)|
Show InChI InChI=1S/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1
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n/an/a 230n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050811
PNG
((6S,8R)-4-Chloro-6,8-dimethyl-7-(3-methyl-but-2-en...)
Show SMILES C[C@@H]1Cn2c3c(cc(Cl)cc3[nH]c2=S)[C@H](C)N1CC=C(C)C |wU:14.16,1.0,(18.15,-5.16,;16.61,-5.18,;15.94,-3.8,;14.45,-3.46,;13.25,-4.42,;13.25,-5.96,;11.92,-6.73,;10.58,-5.96,;9.24,-6.75,;10.58,-4.42,;11.92,-3.65,;12.25,-2.13,;13.91,-2.01,;14.8,-.75,;14.45,-6.91,;14.1,-8.43,;15.94,-6.58,;16.9,-7.8,;16.32,-9.22,;17.27,-10.44,;18.81,-10.23,;16.71,-11.88,)|
Show InChI InChI=1S/C17H22ClN3S/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1
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n/an/a 480n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050816
PNG
(4-Chloro-9-methyl-7-(2-methyl-allyl)-6,7,8,9-tetra...)
Show SMILES CC1CN(CC(C)=C)Cc2cc(Cl)cc3[nH]c(=S)n1c23
Show InChI InChI=1S/C15H18ClN3S/c1-9(2)6-18-7-10(3)19-14-11(8-18)4-12(16)5-13(14)17-15(19)20/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)
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n/an/a 670n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050817
PNG
((6S,8R)-6,8-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8...)
Show SMILES C[C@@H]1Cn2c3c(cccc3[nH]c2=S)[C@H](C)N1CC=C(C)C |wU:13.15,1.0,(15.42,-7.34,;13.88,-7.36,;13.22,-5.99,;11.72,-5.63,;10.51,-6.59,;10.51,-8.15,;9.18,-8.92,;7.85,-8.15,;7.85,-6.59,;9.18,-5.82,;9.51,-4.32,;11.17,-4.2,;12.08,-2.94,;11.72,-9.11,;11.38,-10.62,;13.22,-8.76,;14.17,-9.99,;13.6,-11.42,;14.55,-12.63,;13.97,-14.06,;16.09,-12.41,)|
Show InChI InChI=1S/C17H23N3S/c1-11(2)8-9-19-12(3)10-20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13+/m1/s1
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n/an/a 1.15E+3n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010216
PNG
(7-propyl-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-tri...)
Show SMILES CCCN1Cc2cccc3[nH]c(=S)n(CC1C)c23
Show InChI InChI=1S/C14H19N3S/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
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n/an/a 1.67E+3n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50050815
PNG
(4-Chloro-7-cyclopropylmethyl-9-methyl-6,7,8,9-tetr...)
Show SMILES CC1CN(CC2CC2)Cc2cc(Cl)cc3[nH]c(=S)n1c23
Show InChI InChI=1S/C15H18ClN3S/c1-9-6-18(7-10-2-3-10)8-11-4-12(16)5-13-14(11)19(9)15(20)17-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,20)
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n/an/a 2.18E+3n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036498
PNG
(8,9-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetra...)
Show SMILES CC1C(C)n2c3c(CN1CC=C(C)C)cccc3[nH]c2=S |(15.42,-7.34,;13.88,-7.36,;13.22,-5.99,;14.17,-4.77,;11.72,-5.63,;10.51,-6.59,;10.51,-8.15,;11.72,-9.11,;13.22,-8.76,;14.17,-9.99,;13.6,-11.42,;14.55,-12.63,;13.97,-14.06,;16.09,-12.41,;9.18,-8.92,;7.85,-8.15,;7.85,-6.59,;9.18,-5.82,;9.51,-4.32,;11.17,-4.2,;12.08,-2.94,)|
Show InChI InChI=1S/C17H23N3S/c1-11(2)8-9-19-10-14-6-5-7-15-16(14)20(17(21)18-15)13(4)12(19)3/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)
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n/an/a 2.22E+3n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036546
PNG
(6-Methyl-7-propyl-6,7,8,9-tetrahydro-2H-2,7,9a-tri...)
Show SMILES CCCN1CCn2c3c(cccc3[nH]c2=S)C1C
Show InChI InChI=1S/C14H19N3S/c1-3-7-16-8-9-17-13-11(10(16)2)5-4-6-12(13)15-14(17)18/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
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n/an/a 2.43E+3n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010248
PNG
(8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...)
Show SMILES CC1Cn2c3c(CN1CC=C(C)C)cccc3[nH]c2=O |(13.34,-5.16,;11.81,-5.18,;11.13,-3.81,;9.64,-3.46,;8.45,-4.41,;8.45,-5.97,;9.64,-6.93,;11.13,-6.58,;12.09,-7.81,;11.52,-9.23,;12.47,-10.45,;11.9,-11.88,;14,-10.22,;7.12,-6.74,;5.78,-5.97,;5.78,-4.41,;7.12,-3.65,;7.45,-2.15,;9.1,-2.03,;10,-.77,)|
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)
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n/an/a 3.32E+3n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036557
PNG
(6-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydr...)
Show SMILES CC1N(CC=C(C)C)CCn2c3c1cccc3[nH]c2=O |(11.37,-10.6,;11.71,-9.08,;13.21,-8.75,;14.01,-10.09,;13.26,-11.44,;14.05,-12.77,;15.59,-12.75,;13.3,-14.12,;13.91,-7.12,;13.17,-5.79,;11.67,-5.54,;10.51,-6.59,;10.51,-8.13,;9.18,-8.9,;7.85,-8.13,;7.85,-6.59,;9.18,-5.82,;9.5,-4.3,;11.04,-4.16,;11.84,-2.83,)|
Show InChI InChI=1S/C16H21N3O/c1-11(2)7-8-18-9-10-19-15-13(12(18)3)5-4-6-14(15)17-16(19)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)
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n/an/a 1.21E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036550
PNG
(9-Isopropyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-...)
Show SMILES CC(C)C1CN(CC(C)=C)Cc2cccc3[nH]c(=O)n1c23
Show InChI InChI=1S/C17H23N3O/c1-11(2)8-19-9-13-6-5-7-14-16(13)20(17(21)18-14)15(10-19)12(3)4/h5-7,12,15H,1,8-10H2,2-4H3,(H,18,21)
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n/an/a 1.26E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036569
PNG
(7-Cyclopropylmethyl-8,9-dimethyl-6,7,8,9-tetrahydr...)
Show SMILES CC1C(C)n2c3c(CN1CC1CC1)cccc3[nH]c2=S
Show InChI InChI=1S/C16H21N3S/c1-10-11(2)19-15-13(9-18(10)8-12-6-7-12)4-3-5-14(15)17-16(19)20/h3-5,10-12H,6-9H2,1-2H3,(H,17,20)
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n/an/a 1.34E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036499
PNG
(6,9-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetra...)
Show SMILES CC1CN(CC=C(C)C)C(C)c2cccc3[nH]c(=S)n1c23 |(13.35,-1.29,;12.44,-2.57,;13.19,-3.9,;12.48,-5.53,;13.28,-6.87,;12.54,-8.22,;13.33,-9.55,;12.58,-10.9,;14.87,-9.53,;10.99,-5.86,;10.65,-7.38,;9.78,-4.91,;8.45,-5.68,;7.12,-4.91,;7.12,-3.37,;8.45,-2.6,;8.78,-1.08,;10.32,-.94,;11.11,.39,;10.94,-2.32,;9.78,-3.37,)|
Show InChI InChI=1S/C17H23N3S/c1-11(2)8-9-19-10-12(3)20-16-14(13(19)4)6-5-7-15(16)18-17(20)21/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)
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n/an/a 2.58E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036535
PNG
(9-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrahydro-2H-...)
Show SMILES CC1CN(CC(C)=C)Cc2cccc3[nH]c(=O)n1c23
Show InChI InChI=1S/C15H19N3O/c1-10(2)7-17-8-11(3)18-14-12(9-17)5-4-6-13(14)16-15(18)19/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)
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n/an/a 3.21E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010251
PNG
((S-(+))-8-Methyl-7-(2-methyl-allyl)-6,7,8,9-tetrah...)
Show SMILES CC1Cn2c3c(CN1CC(C)=C)cccc3[nH]c2=O
Show InChI InChI=1S/C15H19N3O/c1-10(2)7-17-9-12-5-4-6-13-14(12)18(8-11(17)3)15(19)16-13/h4-6,11H,1,7-9H2,2-3H3,(H,16,19)
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n/an/a 3.47E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036497
PNG
(7-(2-Methyl-allyl)-9-propyl-6,7,8,9-tetrahydro-2H-...)
Show SMILES CCCC1CN(CC(C)=C)Cc2cccc3[nH]c(=O)n1c23
Show InChI InChI=1S/C17H23N3O/c1-4-6-14-11-19(9-12(2)3)10-13-7-5-8-15-16(13)20(14)17(21)18-15/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)
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n/an/a 4.81E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50036527
PNG
(8,9-Dimethyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetra...)
Show SMILES CC1C(C)n2c3c(CN1CC=C(C)C)cccc3[nH]c2=O |(15.4,-7.33,;13.86,-7.35,;13.18,-5.98,;14.14,-4.76,;11.69,-5.63,;10.5,-6.58,;10.5,-8.14,;11.69,-9.09,;13.18,-8.75,;14.14,-9.98,;13.57,-11.4,;14.53,-12.61,;13.95,-14.04,;16.05,-12.39,;9.17,-8.91,;7.83,-8.14,;7.83,-6.58,;9.17,-5.81,;9.5,-4.31,;11.15,-4.2,;12.05,-2.94,)|
Show InChI InChI=1S/C17H23N3O/c1-11(2)8-9-19-10-14-6-5-7-15-16(14)20(17(21)18-15)13(4)12(19)3/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)
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UniChem

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PubMed
n/an/a 5.67E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50010237
PNG
(8-Methyl-7-propyl-6,7,8,9-tetrahydro-2H-2,7,9a-tri...)
Show SMILES CCCN1Cc2cccc3[nH]c(=O)n(CC1C)c23
Show InChI InChI=1S/C14H19N3O/c1-3-7-16-9-11-5-4-6-12-13(11)17(8-10(16)2)14(18)15-12/h4-6,10H,3,7-9H2,1-2H3,(H,15,18)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.97E+4n/an/an/an/an/an/a



IBM Thomas J. Watson Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase

J Med Chem 39: 2129-40 (1996)


Article DOI: 10.1021/jm950589q
BindingDB Entry DOI: 10.7270/Q2697471
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%