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PubMed code 1716683

Compile data set for download or QSAR
Found 16 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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2223
PNG
(2-Pyridinone derivative 21 | 3-[2-(4,7-dichloro-1,...)
Show SMILES CCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C17H16Cl2N2O2/c1-3-10-8-11(17(22)20-9(10)2)4-7-14-21-15-12(18)5-6-13(19)16(15)23-14/h5-6,8H,3-4,7H2,1-2H3,(H,20,22)
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PubMed
n/an/a 9.60n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1317
PNG
(3-[[(4,7-Dichlorobenzoxazol-2-yl)-methyl]amino]-5-...)
Show SMILES CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C16H15Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)
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n/an/a 19n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1314
PNG
(3-[[(4,7-Dimethylbenzoxazol-2-yl)-methyl]amino]-5-...)
Show SMILES CCc1cc(NCc2nc3c(C)ccc(C)c3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C18H21N3O2/c1-5-13-8-14(18(22)20-12(13)4)19-9-15-21-16-10(2)6-7-11(3)17(16)23-15/h6-8,19H,5,9H2,1-4H3,(H,20,22)
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n/an/a 20n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2215
PNG
(3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-...)
Show SMILES CCc1cc(CCc2nc3ccccc3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)
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n/an/a 22n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2222
PNG
(2-Pyridinone derivative 20 | 3-[2-(4,7-dimethyl-1,...)
Show SMILES CCc1cc(CCc2nc3c(C)ccc(C)c3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C19H22N2O2/c1-5-14-10-15(19(22)20-13(14)4)8-9-16-21-17-11(2)6-7-12(3)18(17)23-16/h6-7,10H,5,8-9H2,1-4H3,(H,20,22)
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n/an/a 23n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1057
PNG
(2-{[(5-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-y...)
Show SMILES CCc1cc(NCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C
Show InChI InChI=1S/C17H17N3O3/c1-3-11-8-14(15(21)19-10(11)2)18-9-20-16(22)12-6-4-5-7-13(12)17(20)23/h4-8,18H,3,9H2,1-2H3,(H,19,21)
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n/an/a 30n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1312
PNG
(3-Aminopyridin-2(1H)-one analogue 32 | 5-ethyl-6-m...)
Show SMILES CCc1cc(NCc2nc3cccc(C)c3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C17H19N3O2/c1-4-12-8-14(17(21)19-11(12)3)18-9-15-20-13-7-5-6-10(2)16(13)22-15/h5-8,18H,4,9H2,1-3H3,(H,19,21)
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n/an/a 55n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2217
PNG
(2-Pyridinone derivative 12 | 3-[2-(1-benzofuran-2-...)
Show SMILES CCc1cc(CCc2cc3ccccc3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C18H19NO2/c1-3-13-10-15(18(20)19-12(13)2)8-9-16-11-14-6-4-5-7-17(14)21-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,20)
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n/an/a 77n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1309
PNG
(3-Aminopyridin-2(1H)-one analogue 29 | 5-ethyl-6-m...)
Show SMILES CCc1cc(NCc2nc3c(C)cccc3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C17H19N3O2/c1-4-12-8-13(17(21)19-11(12)3)18-9-15-20-16-10(2)6-5-7-14(16)22-15/h5-8,18H,4,9H2,1-3H3,(H,19,21)
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n/an/a 125n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1283
PNG
(3-[(1,3-benzoxazol-2-ylmethyl)amino]-5-ethyl-6-met...)
Show SMILES CCc1cc(NCc2nc3ccccc3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C16H17N3O2/c1-3-11-8-13(16(20)18-10(11)2)17-9-15-19-12-6-4-5-7-14(12)21-15/h4-8,17H,3,9H2,1-2H3,(H,18,20)
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n/an/a 210n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1284
PNG
(3-Aminopyridin-2(1H)-one analogue 4 | 3-[(1-benzof...)
Show SMILES CCc1cc(NCc2cc3ccccc3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C17H18N2O2/c1-3-12-9-15(17(20)19-11(12)2)18-10-14-8-13-6-4-5-7-16(13)21-14/h4-9,18H,3,10H2,1-2H3,(H,19,20)
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n/an/a 235n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1287
PNG
(3-Aminopyridin-2(1H)-one analogue 7 | 3-[(1,3-benz...)
Show SMILES CCc1cc(NCc2nc3ccccc3s2)c(=O)[nH]c1C
Show InChI InChI=1S/C16H17N3OS/c1-3-11-8-13(16(20)18-10(11)2)17-9-15-19-12-6-4-5-7-14(12)21-15/h4-8,17H,3,9H2,1-2H3,(H,18,20)
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n/an/a 350n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2213
PNG
(2-Pyridinone derivative 8 | 3-[2-(1,3-benzothiazol...)
Show SMILES CCc1cc(CCc2nc3ccccc3s2)c(=O)[nH]c1C
Show InChI InChI=1S/C17H18N2OS/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)
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n/an/a 370n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1288
PNG
(3-Aminopyridin-2(1H)-one analogue 8 | 5-ethyl-6-me...)
Show SMILES CCc1cc(NCc2ccc3ccccc3c2)c(=O)[nH]c1C
Show InChI InChI=1S/C19H20N2O/c1-3-15-11-18(19(22)21-13(15)2)20-12-14-8-9-16-6-4-5-7-17(16)10-14/h4-11,20H,3,12H2,1-2H3,(H,21,22)
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n/an/a 440n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1066
PNG
(2-[2-(5-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-...)
Show SMILES CCc1cc(CCN2C(=O)c3ccccc3C2=O)c(=O)[nH]c1C
Show InChI InChI=1S/C18H18N2O3/c1-3-12-10-13(16(21)19-11(12)2)8-9-20-17(22)14-6-4-5-7-15(14)18(20)23/h4-7,10H,3,8-9H2,1-2H3,(H,19,21)
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n/an/a 3.70E+3n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1299
PNG
(3-Aminopyridin-2(1H)-one analogue 19 | 3-[(1H-1,3-...)
Show SMILES CCc1cc(NCc2nc3ccccc3[nH]2)c(=O)[nH]c1C
Show InChI InChI=1S/C16H18N4O/c1-3-11-8-14(16(21)18-10(11)2)17-9-15-19-12-6-4-5-7-13(12)20-15/h4-8,17H,3,9H2,1-2H3,(H,18,21)(H,19,20)
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n/an/a 6.40E+3n/an/an/an/a8.2n/a



Merck Sharp and Dohme Research Laboratories



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
* indicates data uncertainty>20%