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Compile Data Set for Download or QSAR

Found 73 hits with Last Name = 'boone' and Initial = 'lr'   
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 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/a 0.75n/an/an/an/an/an/a



GlaxoSmithKline Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type reverse transcriptase of HIV-1


J Med Chem 47: 1175-82 (2004)


Article DOI: 10.1021/jm030255y
BindingDB Entry DOI: 10.7270/Q2TX3G3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1803
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3w | 2-amino...)
Show SMILES Cc1cc(Br)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11BrN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1804
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3x | 2-amino...)
Show SMILES Cc1cc(Cl)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11ClN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1802
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3v, 739W94 |...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1805
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3y | 2-amino...)
Show SMILES COc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2O3S/c1-10-6-11(20-2)8-12(7-10)21(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1944
PNG
(BHAP deriv. | CHEMBL593 | DELAVIRDINE MESYLATE | D...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



GlaxoSmithKline Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type reverse transcriptase of HIV-1


J Med Chem 47: 1175-82 (2004)


Article DOI: 10.1021/jm030255y
BindingDB Entry DOI: 10.7270/Q2TX3G3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1801
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3u | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H8Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1778
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3ff | 2-amin...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C17H12N2O2S/c18-11-15-16(19)6-3-7-17(15)22(20,21)14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,19H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1806
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3z | 2-amino...)
Show SMILES COc1cc(cc(c1)S(=O)(=O)c1cccc(N)c1C#N)C(F)(F)F
Show InChI InChI=1S/C15H11F3N2O3S/c1-23-10-5-9(15(16,17)18)6-11(7-10)24(21,22)14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1751
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1u | 2-amino...)
Show SMILES Nc1cccc(Sc2cc(Cl)cc(Cl)c2)c1C#N
Show InChI InChI=1S/C13H8Cl2N2S/c14-8-4-9(15)6-10(5-8)18-13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1753
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1w | 2-amino...)
Show SMILES COc1cc(C)cc(Sc2cccc(N)c2C#N)c1
Show InChI InChI=1S/C15H14N2OS/c1-10-6-11(18-2)8-12(7-10)19-15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1786
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3f | 2-amino...)
Show SMILES Cc1cccc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O2S/c1-10-4-2-5-11(8-10)19(17,18)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1792
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3l | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C13H9BrN2O2S/c14-9-3-1-4-10(7-9)19(17,18)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a 230n/an/an/an/an/an/a



GlaxoSmithKline Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type reverse transcriptase of HIV-1


J Med Chem 47: 1175-82 (2004)


Article DOI: 10.1021/jm030255y
BindingDB Entry DOI: 10.7270/Q2TX3G3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1800
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3t | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H8Cl2N2O2S/c14-8-4-5-10(15)13(6-8)20(18,19)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1776
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3dd | 2-amin...)
Show SMILES CCCCOc1cc(C)cc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C18H20N2O3S/c1-3-4-8-23-14-9-13(2)10-15(11-14)24(21,22)18-7-5-6-17(20)16(18)12-19/h5-7,9-11H,3-4,8,20H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1789
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3i | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C13H9ClN2O2S/c14-9-3-1-4-10(7-9)19(17,18)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1769
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2n | 2-amino...)
Show SMILES Cc1cc(C)cc(c1)S(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H14N2OS/c1-10-6-11(2)8-12(7-10)19(18)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1771
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2p | 2-amino...)
Show SMILES Cc1cc(Cl)cc(c1)S(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H11ClN2OS/c1-9-5-10(15)7-11(6-9)19(18)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1783
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3c | 2-amino...)
Show SMILES COc1cccc(c1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O3S/c1-19-10-4-2-5-11(8-10)20(17,18)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1772
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2q | 2-amino...)
Show SMILES COc1cc(cc(c1)C(F)(F)F)S(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C15H11F3N2O2S/c1-22-10-5-9(15(16,17)18)6-11(7-10)23(21)14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
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GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1736
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1f | 2-amino...)
Show SMILES Cc1cccc(Sc2cccc(N)c2C#N)c1
Show InChI InChI=1S/C14H12N2S/c1-10-4-2-5-11(8-10)17-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
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n/an/a 960n/an/an/an/a8.0n/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1777
PNG
(2-(4a,8a-dihydronaphthalene-1-sulfonyl)-6-aminoben...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)C1=CC=CC2C=CC=CC12 |c:15,18,20,t:13|
Show InChI InChI=1S/C17H14N2O2S/c18-11-14-15(19)8-4-10-17(14)22(20,21)16-9-3-6-12-5-1-2-7-13(12)16/h1-10,12-13H,19H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1745
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1o | 2-amino...)
Show SMILES Nc1cccc(Sc2cccc(c2)C#N)c1C#N
Show InChI InChI=1S/C14H9N3S/c15-8-10-3-1-4-11(7-10)18-14-6-2-5-13(17)12(14)9-16/h1-7H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1750
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1t | 2-amino...)
Show SMILES Cc1cc(C)cc(Sc2cccc(N)c2C#N)c1
Show InChI InChI=1S/C15H14N2S/c1-10-6-11(2)8-12(7-10)18-15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1782
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3b | 2-amino...)
Show SMILES COc1ccccc1S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O3S/c1-19-12-6-2-3-7-14(12)20(17,18)13-8-4-5-11(16)10(13)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1733
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1c | 2-amino...)
Show SMILES COc1cccc(Sc2cccc(N)c2C#N)c1
Show InChI InChI=1S/C14H12N2OS/c1-17-10-4-2-5-11(8-10)18-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1752
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1v | 2-amino...)
Show SMILES Cc1cc(Cl)cc(Sc2cccc(N)c2C#N)c1
Show InChI InChI=1S/C14H11ClN2S/c1-9-5-10(15)7-11(6-9)18-14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1797
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3q | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C14H9N3O2S/c15-8-10-3-1-4-11(7-10)20(18,19)14-6-2-5-13(17)12(14)9-16/h1-7H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1732
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1b | 2-amino...)
Show SMILES COc1ccccc1Sc1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2OS/c1-17-12-6-2-3-7-14(12)18-13-8-4-5-11(16)10(13)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1749
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1s | 2-amino...)
Show SMILES Nc1cccc(Sc2cc(Cl)ccc2Cl)c1C#N
Show InChI InChI=1S/C13H8Cl2N2S/c14-8-4-5-10(15)13(6-8)18-12-3-1-2-11(17)9(12)7-16/h1-6H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1785
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3e | 2-amino...)
Show SMILES Cc1ccccc1S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O2S/c1-10-5-2-3-7-13(10)19(17,18)14-8-4-6-12(16)11(14)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1763
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2h | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)c1cccc(Br)c1
Show InChI InChI=1S/C13H9BrN2OS/c14-9-3-1-4-10(7-9)18(17)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1794
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3n | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C13H9FN2O2S/c14-10-4-1-2-6-13(10)19(17,18)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1799
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3s | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H9F3N2O2S/c15-14(16,17)9-3-1-4-10(7-9)22(20,21)13-6-2-5-12(19)11(13)8-18/h1-7H,19H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1737
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1g | 2-amino...)
Show SMILES Cc1ccc(Sc2cccc(N)c2C#N)cc1
Show InChI InChI=1S/C14H12N2S/c1-10-5-7-11(8-6-10)17-14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1788
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3h | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C13H9ClN2O2S/c14-10-4-1-2-6-13(10)19(17,18)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1796
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3p | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccccc1C#N
Show InChI InChI=1S/C14H9N3O2S/c15-8-10-4-1-2-6-13(10)20(18,19)14-7-3-5-12(17)11(14)9-16/h1-7H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1770
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2o | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C13H8Cl2N2OS/c14-8-4-5-10(15)13(6-8)19(18)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1781
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3a | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C13H10N2O2S/c14-9-11-12(15)7-4-8-13(11)18(16,17)10-5-2-1-3-6-10/h1-8H,15H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1747
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1q | 2-amino...)
Show SMILES Nc1cccc(Sc2cccc(c2)C(F)(F)F)c1C#N
Show InChI InChI=1S/C14H9F3N2S/c15-14(16,17)9-3-1-4-10(7-9)20-13-6-2-5-12(19)11(13)8-18/h1-7H,19H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1738
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1h | 2-amino...)
Show SMILES Nc1cccc(Sc2ccccc2Cl)c1C#N
Show InChI InChI=1S/C13H9ClN2S/c14-10-4-1-2-6-13(10)17-12-7-3-5-11(16)9(12)8-15/h1-7H,16H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1787
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 3g | 2-amino...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O2S/c1-10-5-7-11(8-6-10)19(17,18)14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1731
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1a | 2-amino...)
Show SMILES Nc1cccc(Sc2ccccc2)c1C#N
Show InChI InChI=1S/C13H10N2S/c14-9-11-12(15)7-4-8-13(11)16-10-5-2-1-3-6-10/h1-8H,15H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1744
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1n | 2-amino...)
Show SMILES Nc1cccc(Sc2ccccc2C#N)c1C#N
Show InChI InChI=1S/C14H9N3S/c15-8-10-4-1-2-6-13(10)18-14-7-3-5-12(17)11(14)9-16/h1-7H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1765
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2j | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)c1ccccc1C#N
Show InChI InChI=1S/C14H9N3OS/c15-8-10-4-1-2-6-13(10)19(18)14-7-3-5-12(17)11(14)9-16/h1-7H,17H2
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1760
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2e | 2-amino...)
Show SMILES Cc1cccc(c1)S(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2OS/c1-10-4-2-5-11(8-10)18(17)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1756
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2a | 2-amino...)
Show SMILES COc1ccccc1S(=O)c1cccc(N)c1C#N
Show InChI InChI=1S/C14H12N2O2S/c1-18-12-6-2-3-7-14(12)19(17)13-8-4-5-11(16)10(13)9-15/h2-8H,16H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1743
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1m | 2-amino...)
Show SMILES Nc1cccc(Sc2cccc(F)c2)c1C#N
Show InChI InChI=1S/C13H9FN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.20E+4n/an/an/an/a8.0n/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1740
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 1j | 2-amino...)
Show SMILES Nc1cccc(Sc2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C13H9ClN2S/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(16)11(13)8-15/h1-7H,16H2
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20E+4n/an/an/an/a8.0n/a



GlaxoSmithKline



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 44: 1866-82 (2001)


BindingDB Entry DOI: 10.7270/Q2FJ2F09
More data for this
Ligand-Target Pair
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