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PubMed code 12723956

Compile data set for download or QSAR
Found 22 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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17675
PNG
(CHEMBL58358 | N-[2-(2,6-difluorophenyl)-1-[(2,6-di...)
Show SMILES CC(=O)Nc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(2.54,8.57,;1.21,7.81,;-.12,8.58,;1.21,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C22H15F4N3O/c1-12(30)27-18-9-4-10-19-21(18)28-22(20-16(25)7-3-8-17(20)26)29(19)11-13-14(23)5-2-6-15(13)24/h2-10H,11H2,1H3,(H,27,30)
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n/an/an/an/a 1.65E+3n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17665
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES Cc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C21H14F4N2/c1-12-5-2-10-18-20(12)26-21(19-16(24)8-4-9-17(19)25)27(18)11-13-14(22)6-3-7-15(13)23/h2-10H,11H2,1H3
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n/an/an/an/a 440n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127554
PNG
(1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-hy...)
Show SMILES OCc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(9.26,-7.73,;7.92,-8.5,;7.93,-10.04,;6.6,-10.83,;6.6,-12.37,;7.93,-13.14,;9.27,-12.35,;10.74,-12.82,;11.23,-14.29,;10.2,-15.43,;10.69,-16.89,;12.21,-17.19,;9.68,-18.04,;8.17,-17.73,;7.68,-16.27,;8.7,-15.12,;7.21,-14.71,;11.65,-11.57,;10.73,-10.32,;9.27,-10.81,;13.18,-11.56,;13.96,-12.89,;13.19,-14.23,;15.5,-12.89,;16.26,-11.55,;15.48,-10.2,;13.94,-10.23,;13.16,-8.89,)|
Show InChI InChI=1S/C21H14F4N2O/c22-14-5-2-6-15(23)13(14)10-27-18-9-1-4-12(11-28)20(18)26-21(27)19-16(24)7-3-8-17(19)25/h1-9,28H,10-11H2
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n/an/an/an/a 50n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17666
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2ccccc12)-c1c(F)cccc1F |(-3.45,3.05,;-4.22,1.72,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;-3.45,.39,;-1.91,.34,;-1.14,1.68,;.39,1.52,;1.02,2.92,;-.12,3.95,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C20H12F4N2/c21-13-5-3-6-14(22)12(13)11-26-18-10-2-1-9-17(18)25-20(26)19-15(23)7-4-8-16(19)24/h1-10H,11H2
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n/an/an/an/a 1.70E+3n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127555
PNG
(1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-ac...)
Show SMILES CC(=O)OCc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(10.58,-5.81,;9.25,-6.59,;7.92,-5.82,;9.26,-8.13,;7.92,-8.9,;7.93,-10.44,;6.6,-11.21,;6.6,-12.75,;7.93,-13.52,;9.27,-12.75,;10.74,-13.21,;11.23,-14.68,;10.2,-15.83,;10.69,-17.27,;12.21,-17.58,;9.68,-18.43,;8.17,-18.11,;7.68,-16.66,;8.7,-15.5,;7.21,-15.1,;11.65,-11.95,;10.73,-10.72,;9.27,-11.21,;13.18,-11.95,;13.96,-13.28,;13.19,-14.61,;15.5,-13.28,;16.26,-11.93,;15.48,-10.6,;13.94,-10.62,;13.16,-9.27,)|
Show InChI InChI=1S/C23H16F4N2O2/c1-13(30)31-12-14-5-2-10-20-22(14)28-23(21-18(26)8-4-9-19(21)27)29(20)11-15-16(24)6-3-7-17(15)25/h2-10H,11-12H2,1H3
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n/an/an/an/a 60n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17673
PNG
(4-bromo-2-(2,6-difluorophenyl)-1-[(2,6-difluorophe...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2c(Br)cccc12)-c1c(F)cccc1F |(-3.45,3.05,;-4.22,1.72,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;-3.45,.39,;-1.91,.34,;-1.14,1.68,;.39,1.52,;1.02,2.92,;-.12,3.95,;-.12,5.5,;1.21,6.27,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C20H11BrF4N2/c21-12-4-1-9-17-19(12)26-20(18-15(24)7-3-8-16(18)25)27(17)10-11-13(22)5-2-6-14(11)23/h1-9H,10H2
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n/an/an/an/a 370n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17674
PNG
(4-chloro-2-(2,6-difluorophenyl)-1-[(2,6-difluoroph...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2c(Cl)cccc12)-c1c(F)cccc1F |(-3.45,3.05,;-4.22,1.72,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;-3.45,.39,;-1.91,.34,;-1.14,1.68,;.39,1.52,;1.02,2.92,;-.12,3.95,;-.12,5.5,;1.21,6.27,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C20H11ClF4N2/c21-12-4-1-9-17-19(12)26-20(18-15(24)7-3-8-16(18)25)27(17)10-11-13(22)5-2-6-14(11)23/h1-9H,10H2
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n/an/an/an/a 400n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127559
PNG
(1-(2,6-Difluoro-benzyl)-2-(2-fluoro-6-methoxy-phen...)
Show SMILES COc1cccc(F)c1-c1nc2c(N)cccc2n1Cc1c(F)cccc1F |(12.07,-3.61,;11.31,-4.95,;12.09,-6.28,;13.63,-6.25,;14.41,-7.58,;13.66,-8.93,;12.12,-8.93,;11.36,-10.28,;11.33,-7.6,;9.81,-7.62,;8.89,-6.37,;7.43,-6.86,;6.09,-6.09,;6.09,-4.55,;4.76,-6.87,;4.76,-8.4,;6.09,-9.18,;7.44,-8.4,;8.91,-8.86,;9.39,-10.33,;8.37,-11.47,;6.86,-11.16,;5.32,-11.16,;5.83,-12.31,;6.32,-13.77,;7.84,-14.08,;8.86,-12.93,;10.37,-13.24,)|
Show InChI InChI=1S/C21H16F3N3O/c1-28-18-10-3-7-15(24)19(18)21-26-20-16(25)8-4-9-17(20)27(21)11-12-13(22)5-2-6-14(12)23/h2-10H,11,25H2,1H3
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n/an/an/an/a 2.71E+3n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17669
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES CCc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,7.81,;1.21,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C22H16F4N2/c1-2-13-6-3-11-19-21(13)27-22(20-17(25)9-5-10-18(20)26)28(19)12-14-15(23)7-4-8-16(14)24/h3-11H,2,12H2,1H3
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n/an/an/an/a 820n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127562
PNG
(1-(2,6-Difluoro-benzyl)-2-(2,6-difluoro-phenyl)-1H...)
Show SMILES NC(=O)c1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(-6.46,-17.11,;-7.79,-17.88,;-9.13,-17.11,;-7.79,-19.42,;-9.12,-20.19,;-9.12,-21.74,;-7.79,-22.51,;-6.45,-21.73,;-4.98,-22.2,;-4.49,-23.66,;-5.51,-24.81,;-5.03,-26.26,;-3.52,-26.57,;-6.04,-27.41,;-7.56,-27.1,;-8.04,-25.64,;-7.02,-24.49,;-7.5,-23.03,;-4.08,-20.94,;-4.99,-19.7,;-6.45,-20.18,;-2.54,-20.93,;-1.76,-22.26,;-2.53,-23.6,;-.22,-22.26,;.54,-20.92,;-.25,-19.58,;-1.78,-19.6,;-2.56,-18.27,)|
Show InChI InChI=1S/C21H13F4N3O/c22-13-5-2-6-14(23)12(13)10-28-17-9-1-4-11(20(26)29)19(17)27-21(28)18-15(24)7-3-8-16(18)25/h1-9H,10H2,(H2,26,29)
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n/an/an/an/a 370n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127561
PNG
(1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-ch...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2c(CCl)cccc12)-c1c(F)cccc1F |(12.21,-16.49,;10.69,-16.19,;9.68,-17.34,;8.17,-17.03,;7.68,-15.57,;8.7,-14.42,;7.21,-14.01,;10.2,-14.73,;11.23,-13.59,;10.74,-12.12,;11.65,-10.87,;10.73,-9.62,;9.27,-10.11,;7.93,-9.34,;7.92,-7.8,;9.26,-7.03,;6.6,-10.13,;6.6,-11.67,;7.93,-12.44,;9.27,-11.65,;13.18,-10.86,;13.96,-12.19,;13.19,-13.53,;15.5,-12.19,;16.26,-10.85,;15.48,-9.5,;13.94,-9.53,;13.16,-8.17,)|
Show InChI InChI=1S/C21H13ClF4N2/c22-10-12-4-1-9-18-20(12)27-21(19-16(25)7-3-8-17(19)26)28(18)11-13-14(23)5-2-6-15(13)24/h1-9H,10-11H2
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n/an/an/an/a 160n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50061574
PNG
(1-Benzyl-2-(2,6-difluoro-phenyl)-4-methyl-1H-benzo...)
Show SMILES Cc1cccc2n(Cc3ccccc3)c(nc12)-c1c(F)cccc1F |(7.92,-7.8,;7.93,-9.34,;6.6,-10.13,;6.6,-11.67,;7.93,-12.44,;9.27,-11.65,;10.74,-12.12,;11.23,-13.59,;10.2,-14.73,;8.7,-14.42,;7.68,-15.57,;8.17,-17.03,;9.68,-17.34,;10.69,-16.19,;11.65,-10.87,;10.73,-9.62,;9.27,-10.11,;13.18,-10.86,;13.96,-12.19,;13.19,-13.53,;15.5,-12.19,;16.26,-10.85,;15.48,-9.5,;13.94,-9.53,;13.16,-8.2,)|
Show InChI InChI=1S/C21H16F2N2/c1-14-7-5-12-18-20(14)24-21(19-16(22)10-6-11-17(19)23)25(18)13-15-8-3-2-4-9-15/h2-12H,13H2,1H3
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n/an/an/an/a 750n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127558
PNG
(1-(2,6-Difluoro-benzyl)-2-(2,6-difluoro-phenyl)-1H...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2c(C=O)cccc12)-c1c(F)cccc1F |(-3.52,-26.57,;-5.03,-26.26,;-6.04,-27.41,;-7.56,-27.1,;-8.04,-25.64,;-7.02,-24.49,;-7.5,-23.03,;-5.51,-24.81,;-4.49,-23.66,;-4.98,-22.2,;-4.08,-20.94,;-4.99,-19.7,;-6.45,-20.18,;-7.79,-19.42,;-7.79,-17.88,;-9.13,-17.11,;-9.12,-20.19,;-9.12,-21.74,;-7.79,-22.51,;-6.45,-21.73,;-2.54,-20.93,;-1.76,-22.26,;-2.53,-23.6,;-.22,-22.26,;.54,-20.92,;-.25,-19.58,;-1.78,-19.6,;-2.56,-18.27,)|
Show InChI InChI=1S/C21H12F4N2O/c22-14-5-2-6-15(23)13(14)10-27-18-9-1-4-12(11-28)20(18)26-21(27)19-16(24)7-3-8-17(19)25/h1-9,11H,10H2
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n/an/an/an/a 100n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17667
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES COc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,7.81,;1.21,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C21H14F4N2O/c1-28-18-10-4-9-17-20(18)26-21(19-15(24)7-3-8-16(19)25)27(17)11-12-13(22)5-2-6-14(12)23/h2-10H,11H2,1H3
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n/an/an/an/a 80n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127556
PNG
(1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-(a...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2c(CN=[N+]=[N-])cccc12)-c1c(F)cccc1F |(10.38,-13.25,;8.86,-12.94,;7.84,-14.09,;6.33,-13.78,;5.84,-12.32,;6.86,-11.17,;5.37,-10.76,;8.38,-11.48,;9.4,-10.34,;8.92,-8.87,;9.82,-7.63,;8.89,-6.37,;7.44,-6.86,;6.09,-6.09,;6.09,-4.56,;7.42,-3.79,;8.75,-3.02,;10.08,-2.25,;4.77,-6.88,;4.77,-8.4,;6.09,-9.19,;7.45,-8.4,;11.34,-7.61,;12.13,-8.94,;11.37,-10.28,;13.67,-8.94,;14.42,-7.59,;13.64,-6.26,;12.1,-6.28,;11.32,-4.95,)|
Show InChI InChI=1S/C21H13F4N5/c22-14-5-2-6-15(23)13(14)11-30-18-9-1-4-12(10-27-29-26)20(18)28-21(30)19-16(24)7-3-8-17(19)25/h1-9H,10-11H2
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n/an/an/an/a 45n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17672
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES Nc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C20H13F4N3/c21-12-4-1-5-13(22)11(12)10-27-17-9-3-8-16(25)19(17)26-20(27)18-14(23)6-2-7-15(18)24/h1-9H,10,25H2
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n/an/an/an/a 530n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17676
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES CNc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,7.81,;1.21,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C21H15F4N3/c1-26-17-9-4-10-18-20(17)27-21(19-15(24)7-3-8-16(19)25)28(18)11-12-13(22)5-2-6-14(12)23/h2-10,26H,11H2,1H3
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n/an/an/an/a 2.40E+3n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17668
PNG
(CHEMBL58494 | N-[2-(2,6-difluorophenyl)-1-[(2,6-di...)
Show SMILES CN(C(C)=O)c1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,7.81,;1.21,6.27,;2.54,5.49,;3.88,6.26,;2.54,3.95,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C23H17F4N3O/c1-13(31)29(2)19-10-5-11-20-22(19)28-23(21-17(26)8-4-9-18(21)27)30(20)12-14-15(24)6-3-7-16(14)25/h3-11H,12H2,1-2H3
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n/an/an/an/a 40n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127560
PNG
(1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-(a...)
Show SMILES NCc1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(9.26,-7.73,;7.92,-8.5,;7.93,-10.04,;6.6,-10.83,;6.6,-12.37,;7.93,-13.14,;9.27,-12.35,;10.74,-12.82,;11.23,-14.29,;10.2,-15.43,;10.69,-16.89,;12.21,-17.19,;9.68,-18.04,;8.17,-17.73,;7.68,-16.27,;8.7,-15.12,;7.21,-14.71,;11.65,-11.57,;10.73,-10.32,;9.27,-10.81,;13.18,-11.56,;13.96,-12.89,;13.19,-14.23,;15.5,-12.89,;16.26,-11.55,;15.48,-10.2,;13.94,-10.23,;13.16,-8.89,)|
Show InChI InChI=1S/C21H15F4N3/c22-14-5-2-6-15(23)13(14)11-28-18-9-1-4-12(10-26)20(18)27-21(28)19-16(24)7-3-8-17(19)25/h1-9H,10-11,26H2
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n/an/an/an/a 1.36E+3n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50127557
PNG
(1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-4-(c...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2c(CC#N)cccc12)-c1c(F)cccc1F |(10.38,-13.25,;8.86,-12.94,;7.84,-14.09,;6.33,-13.78,;5.84,-12.32,;6.86,-11.17,;5.37,-10.76,;8.38,-11.48,;9.4,-10.34,;8.92,-8.87,;9.82,-7.63,;8.89,-6.37,;7.44,-6.86,;6.09,-6.09,;6.09,-4.56,;7.42,-3.79,;8.75,-3.02,;4.77,-6.88,;4.77,-8.4,;6.09,-9.19,;7.45,-8.4,;11.34,-7.61,;12.1,-6.28,;11.32,-4.95,;13.64,-6.26,;14.42,-7.59,;13.67,-8.94,;12.13,-8.94,;11.37,-10.28,)|
Show InChI InChI=1S/C22H13F4N3/c23-15-5-2-6-16(24)14(15)12-29-19-9-1-4-13(10-11-27)21(19)28-22(29)20-17(25)7-3-8-18(20)26/h1-9H,10,12H2
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n/an/an/an/a 60n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM17670
PNG
(2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)meth...)
Show SMILES [O-][N+](=O)c1cccc2n(Cc3c(F)cccc3F)c(nc12)-c1c(F)cccc1F |(1.21,7.81,;1.21,6.27,;2.75,6.27,;-.12,5.5,;-1.46,6.27,;-2.79,5.5,;-2.79,3.95,;-1.46,3.18,;-1.14,1.68,;-1.91,.34,;-3.45,.39,;-4.22,1.72,;-3.45,3.05,;-5.76,1.72,;-6.53,.39,;-5.76,-.95,;-4.22,-.95,;-3.45,-2.28,;.39,1.52,;1.02,2.92,;-.12,3.95,;1.16,.18,;2.7,.18,;3.47,1.52,;3.47,-1.15,;2.7,-2.48,;1.16,-2.48,;.39,-1.15,;-1.15,-1.15,)|
Show InChI InChI=1S/C20H11F4N3O2/c21-12-4-1-5-13(22)11(12)10-26-16-8-3-9-17(27(28)29)19(16)25-20(26)18-14(23)6-2-7-15(18)24/h1-9H,10H2
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n/an/an/an/a 450n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50061572
PNG
(1-(2,6-Difluoro-benzyl)-2-phenyl-1H-benzoimidazole...)
Show SMILES Fc1cccc(F)c1Cn1c(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C20H14F2N2/c21-16-9-6-10-17(22)15(16)13-24-19-12-5-4-11-18(19)23-20(24)14-7-2-1-3-8-14/h1-12H,13H2
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n/an/an/an/a 6.06E+3n/an/an/an/a



National Cancer Institute-Frederick

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase.


J Med Chem 46: 1940-7 (2003)


Article DOI: 10.1021/jm020271f
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%