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PDB code 1JLQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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PubMed
n/an/a 7n/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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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PubMed
n/an/a 7.10n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 26 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 30n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 30n/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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 200n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 200n/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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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=1/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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n/an/a 500n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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=1/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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n/an/a 501n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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 955n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 1.10E+3n/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)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 1.80E+3n/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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 1.82E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 4.47E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 4.50E+3n/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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 6.00E+3n/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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 6.03E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 6.90E+3n/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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 6.92E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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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n/an/a 8.70E+3n/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)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 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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n/an/a 8.71E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM1765
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2j | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)c1ccccc1C#N
Show InChI InChI=1/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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n/an/a 9.77E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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=1/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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n/an/a 9.90E+3n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(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=1/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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n/an/a 1.00E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM1760
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2e | 2-amino...)
Show SMILES Cc1cccc(c1)S(=O)c1cccc(N)c1C#N
Show InChI InChI=1/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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Article
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1766
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2k | 2-amino...)
Show SMILES Nc1cccc(c1C#N)S(=O)c1cccc(c1)C#N
Show InChI InChI=1/C14H9N3OS/c15-8-10-3-1-4-11(7-10)19(18)14-6-2-5-13(17)12(14)9-16/h1-7H,17H2
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n/an/a>1.50E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1759
PNG
(2-Amino-6-arylthiobenzonitrile deriv. 2d | 2-amino...)
Show SMILES Cc1ccccc1S(=O)c1cccc(N)c1C#N
Show InChI InChI=1/C14H12N2OS/c1-10-5-2-3-7-13(10)18(17)14-8-4-6-12(16)11(14)9-15/h2-8H,16H2,1H3
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AffyNet 
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PubMed
n/an/a>2.10E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output