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PubMed code 16162014

Compile data set for download or QSAR
Found 20 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)
BDBM2809
PNG
(Alkenyldiarylmethanes (ADAM) 6b | CHEMBL105859 | M...)
Show SMILES COC(=O)CCC\C=C(\c1ccc(OC)c(OC)c1)c1cc(C)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-
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n/an/a 74n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2803
PNG
(Alkenyldiarylmethanes (ADAM) 50a | CHEMBL131761 | ...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Br)c1-[#8]-[#6])-[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#8]-[#6]-1=O)\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H25Br2NO8/c1-32-21-17(23(29)34-3)10-14(12-19(21)26)16(6-5-7-28-8-9-36-25(28)31)15-11-18(24(30)35-4)22(33-2)20(27)13-15/h6,10-13H,5,7-9H2,1-4H3
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n/an/a 499n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173819
PNG
(3-Chloro-5-[(E)-1-(3-cyano-phenyl)-5-methoxycarbon...)
Show SMILES COC(=O)CCC\C=C(/c1cccc(c1)C#N)c1cc(Cl)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C23H22ClNO5/c1-28-21(26)10-5-4-9-18(16-8-6-7-15(11-16)14-25)17-12-19(23(27)30-3)22(29-2)20(24)13-17/h6-9,11-13H,4-5,10H2,1-3H3/b18-9+
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n/an/a 750n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173813
PNG
((E)-5-[1-(3-cyanophenyl)-5-methoxycarbonylpent-1-e...)
Show SMILES COC(=O)CCC\C=C(/c1cccc(c1)C#N)c1cc(C)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C24H25NO5/c1-16-12-19(14-21(23(16)29-3)24(27)30-4)20(10-5-6-11-22(26)28-2)18-9-7-8-17(13-18)15-25/h7-10,12-14H,5-6,11H2,1-4H3/b20-10+
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n/an/a 840n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173820
PNG
((Z)-6-(3-Fluoro-5-trifluoromethyl-phenyl)-6-(3-met...)
Show SMILES COC(=O)CCC\C=C(/c1cc(F)cc(c1)C(F)(F)F)c1cc(C)c2onc(OC)c2c1
Show InChI InChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28-22(19)31-3)18(6-4-5-7-20(29)30-2)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3/b18-6-
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n/an/a 900n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173810
PNG
(5-[(E)-1-(3,4-Dimethoxy-phenyl)-4-(2-oxo-oxazolidi...)
Show SMILES COC(=O)c1cc(cc(C)c1OC)C(=C/CCN1CCOC1=O)\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C25H29NO7/c1-16-13-18(14-20(23(16)31-4)24(27)32-5)19(7-6-10-26-11-12-33-25(26)28)17-8-9-21(29-2)22(15-17)30-3/h7-9,13-15H,6,10-12H2,1-5H3/b19-7-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173808
PNG
((E)-6-(3-Cyano-phenyl)-6-(3-methoxy-7-methyl-benzo...)
Show SMILES COC(=O)CCC\C=C(/c1cccc(c1)C#N)c1cc(C)c2onc(OC)c2c1
Show InChI InChI=1S/C23H22N2O4/c1-15-11-18(13-20-22(15)29-25-23(20)28-3)19(9-4-5-10-21(26)27-2)17-8-6-7-16(12-17)14-24/h6-9,11-13H,4-5,10H2,1-3H3/b19-9+
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n/an/a 5.70E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173805
PNG
((E)-6-(5-Chloro-2-methoxy-phenyl)-6-(3-cyano-pheny...)
Show SMILES COC(=O)CCC\C=C(/c1cccc(c1)C#N)c1cc(Cl)ccc1OC
Show InChI InChI=1S/C21H20ClNO3/c1-25-20-11-10-17(22)13-19(20)18(8-3-4-9-21(24)26-2)16-7-5-6-15(12-16)14-23/h5-8,10-13H,3-4,9H2,1-2H3/b18-8+
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n/an/a 7.58E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173811
PNG
((Z)-6-(5-Chloro-2-methoxy-phenyl)-6-(2,7-dimethyl-...)
Show SMILES COC(=O)CCC\C=C(\c1cc(C)c2on(C)c(=O)c2c1)c1cc(Cl)ccc1OC
Show InChI InChI=1S/C23H24ClNO5/c1-14-11-15(12-19-22(14)30-25(2)23(19)27)17(7-5-6-8-21(26)29-4)18-13-16(24)9-10-20(18)28-3/h7,9-13H,5-6,8H2,1-4H3/b17-7-
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n/an/a 8.20E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173818
PNG
(5-[(E)-1-(3-Fluoro-5-trifluoromethyl-phenyl)-4-(2-...)
Show SMILES COC(=O)c1cc(cc(C)c1OC)C(=C/CCN1CCOC1=O)\c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H23F4NO5/c1-14-9-15(12-20(21(14)32-2)22(30)33-3)19(5-4-6-29-7-8-34-23(29)31)16-10-17(24(26,27)28)13-18(25)11-16/h5,9-13H,4,6-8H2,1-3H3/b19-5+
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n/an/a 1.57E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173812
PNG
(5-[(E)-1-(3-Fluoro-5-trifluoromethyl-phenyl)-5-met...)
Show SMILES COC(=O)CCC\C=C(\c1cc(F)cc(c1)C(F)(F)F)c1cc(C)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C24H24F4O5/c1-14-9-15(12-20(22(14)32-3)23(30)33-4)19(7-5-6-8-21(29)31-2)16-10-17(24(26,27)28)13-18(25)11-16/h7,9-13H,5-6,8H2,1-4H3/b19-7+
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n/an/a 5.53E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173809
PNG
(3-[(E)-4-(3,4-Dimethoxy-phenyl)-4-(3-fluoro-5-trif...)
Show SMILES COc1ccc(cc1OC)C(=C/CCN1CCOC1=O)\c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F4NO4/c1-29-19-6-5-14(12-20(19)30-2)18(4-3-7-27-8-9-31-21(27)28)15-10-16(22(24,25)26)13-17(23)11-15/h4-6,10-13H,3,7-9H2,1-2H3/b18-4+
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n/an/a 9.78E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173804
PNG
((Z)-6-(2,7-Dimethyl-3-oxo-2,3-dihydro-benzo[d]isox...)
Show SMILES COC(=O)CCC\C=C(/c1cc(F)cc(c1)C(F)(F)F)c1cc(C)c2on(C)c(=O)c2c1
Show InChI InChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28(2)22(19)30)18(6-4-5-7-20(29)31-3)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3/b18-6-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173814
PNG
(5-[(Z)-1-(5-Chloro-2-methoxy-phenyl)-5-methoxycarb...)
Show SMILES COC(=O)CCC\C=C(\c1cc(C)c(OC)c(c1)C(=O)OC)c1cc(Cl)ccc1OC
Show InChI InChI=1S/C24H27ClO6/c1-15-12-16(13-20(23(15)30-4)24(27)31-5)18(8-6-7-9-22(26)29-3)19-14-17(25)10-11-21(19)28-2/h8,10-14H,6-7,9H2,1-5H3/b18-8-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173816
PNG
(3-[(E)-4-(3,4-Dimethoxy-phenyl)-4-(5-fluoro-2-trif...)
Show SMILES COc1ccc(cc1OC)C(=C/CCN1CCOC1=O)\c1cc(F)ccc1C(F)(F)F
Show InChI InChI=1S/C22H21F4NO4/c1-29-19-8-5-14(12-20(19)30-2)16(4-3-9-27-10-11-31-21(27)28)17-13-15(23)6-7-18(17)22(24,25)26/h4-8,12-13H,3,9-11H2,1-2H3/b16-4+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173806
PNG
(5-[(Z)-1-(3-Fluoro-5-trifluoromethyl-phenyl)-5-met...)
Show SMILES COC(=O)CCC\C=C(/c1cc(F)cc(c1)C(F)(F)F)c1cc(C)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C24H24F4O5/c1-14-9-15(12-20(22(14)32-3)23(30)33-4)19(7-5-6-8-21(29)31-2)16-10-17(24(26,27)28)13-18(25)11-16/h7,9-13H,5-6,8H2,1-4H3/b19-7-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50410542
PNG
(CHEMBL2096827)
Show SMILES COC(=O)c1cc(cc(C)c1OC)C(=C\CCN1CCOC1=O)\c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C25H29NO7/c1-16-13-18(14-20(23(16)31-4)24(27)32-5)19(7-6-10-26-11-12-33-25(26)28)17-8-9-21(29-2)22(15-17)30-3/h7-9,13-15H,6,10-12H2,1-5H3/b19-7+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173817
PNG
(3-Chloro-5-[(E)-1-(3-fluoro-5-trifluoromethyl-phen...)
Show SMILES COC(=O)CCC\C=C(/c1cc(F)cc(c1)C(F)(F)F)c1cc(Cl)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C23H21ClF4O5/c1-31-20(29)7-5-4-6-17(13-8-15(23(26,27)28)12-16(25)9-13)14-10-18(22(30)33-3)21(32-2)19(24)11-14/h6,8-12H,4-5,7H2,1-3H3/b17-6+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173815
PNG
(5-[(E)-1-(5-Chloro-2-methoxy-phenyl)-5-methoxycarb...)
Show SMILES COC(=O)CCC\C=C(/c1cc(C)c(OC)c(c1)C(=O)OC)c1cc(Cl)ccc1OC
Show InChI InChI=1S/C24H27ClO6/c1-15-12-16(13-20(23(15)30-4)24(27)31-5)18(8-6-7-9-22(26)29-3)19-14-17(25)10-11-21(19)28-2/h8,10-14H,6-7,9H2,1-5H3/b18-8+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50173807
PNG
(3-Chloro-5-[(Z)-1-(5-chloro-2-methoxy-phenyl)-5-me...)
Show SMILES COC(=O)CCC\C=C(\c1cc(Cl)c(OC)c(c1)C(=O)OC)c1cc(Cl)ccc1OC
Show InChI InChI=1S/C23H24Cl2O6/c1-28-20-10-9-15(24)13-17(20)16(7-5-6-8-21(26)29-2)14-11-18(23(27)31-4)22(30-3)19(25)12-14/h7,9-13H,5-6,8H2,1-4H3/b16-7-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV-1 reverse transcriptase activity


J Med Chem 48: 6140-55 (2005)


Article DOI: 10.1021/jm050452s
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%