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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'bonneau' and Initial = 'pr'   
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 group M subtyp...)
BDBM27583
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H19Cl2N5O4S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)36-13-22(32)27-20-8-5-16(11-18(20)25)15-3-6-17(7-4-15)35-12-23(33)34/h2-11H,12-13H2,1H3,(H,27,32)(H,33,34)
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PC sid
UniChem
Article
PubMed
n/an/a 1.90n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27595
PNG
(2-{4-[3-chloro-4-(2-{[5-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(-c2c(SCC(=O)Nc3ccc(cc3Cl)-c3ccc(CC(O)=O)cc3)cnn2C)c(Cl)c1 |(-3.68,-4.07,;-3.68,-2.53,;-2.35,-1.76,;-2.35,-.22,;-3.68,.55,;-3.68,2.09,;-2.46,3.03,;-.99,2.6,;.13,3.66,;1.61,3.23,;1.97,1.73,;2.72,4.29,;4.21,3.89,;4.46,2.37,;5.9,1.83,;7.09,2.81,;6.84,4.32,;5.4,4.87,;5.15,6.39,;8.53,2.26,;8.75,.74,;10.18,.17,;11.39,1.12,;12.82,.55,;12.82,-.99,;14.16,-1.76,;11.49,-1.76,;11.17,2.64,;9.74,3.22,;-2.98,4.48,;-4.52,4.43,;-4.95,2.96,;-6.4,2.44,;-5.02,-.22,;-6.35,.55,;-5.02,-1.76,)|
Show InChI InChI=1S/C27H23Cl2N3O3S/c1-16-3-9-20(21(28)11-16)27-24(14-30-32(27)2)36-15-25(33)31-23-10-8-19(13-22(23)29)18-6-4-17(5-7-18)12-26(34)35/h3-11,13-14H,12,15H2,1-2H3,(H,31,33)(H,34,35)
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UniChem
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n/an/a 1.90n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27599
PNG
(2-{4-[3-chloro-4-(2-{[4-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(-c2nnsc2SCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C25H19Cl2N3O3S2/c1-14-2-8-18(19(26)10-14)24-25(35-30-29-24)34-13-22(31)28-21-9-7-17(12-20(21)27)16-5-3-15(4-6-16)11-23(32)33/h2-10,12H,11,13H2,1H3,(H,28,31)(H,32,33)
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n/an/a 2n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10227
PNG
(5-chloro-2-ethyl-7-methyl-13-[(pyridin-4-ylsulfany...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3ccncc3)cnc12
Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)
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n/an/a 2.20n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27584
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C24H19Cl2N5O3S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)35-13-22(32)27-20-8-7-17(12-18(20)25)16-5-3-15(4-6-16)11-23(33)34/h2-10,12H,11,13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 2.40n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27591
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nncc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C25H20Cl2N4O3S/c1-15-2-9-22(20(27)10-15)31-24(13-28-30-31)35-14-23(32)29-21-8-7-18(12-19(21)26)17-5-3-16(4-6-17)11-25(33)34/h2-10,12-13H,11,14H2,1H3,(H,29,32)(H,33,34)
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n/an/a 2.40n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2058
PNG
(2,8-disubstituted dipyridodiazepinone 41 | 2-Chlor...)
Show SMILES CCN1c2nc(Cl)ccc2N(C)C(=O)c2cc(CSc3ccncc3)cnc12
Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3
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n/an/a 3n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27607
PNG
(4-[3-chloro-4-(2-{[1-(2-chloro-4-cyclopropylphenyl...)
Show SMILES CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(cc2Cl)C2CC2)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C24H21Cl2N5O3S/c1-24(2,22(33)34)10-9-14-3-7-19(17(25)11-14)27-21(32)13-35-23-28-29-30-31(23)20-8-6-16(12-18(20)26)15-4-5-15/h3,6-8,11-12,15H,4-5,13H2,1-2H3,(H,27,32)(H,33,34)
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n/an/a 3.70n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10235
PNG
(13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]methyl}-2-...)
Show SMILES CCN1c2nccc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12
Show InChI InChI=1S/C22H23N5OS/c1-5-27-20-18(22(28)26-19-13(2)6-7-23-21(19)27)10-16(11-24-20)12-29-17-8-14(3)25-15(4)9-17/h6-11H,5,12H2,1-4H3,(H,26,28)
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n/an/a 4.20n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10232
PNG
(5-chloro-13-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3nc(C)cc(C)n3)cnc12
Show InChI InChI=1S/C21H21ClN6OS/c1-5-28-18-15(20(29)27-17-11(2)6-16(22)26-19(17)28)8-14(9-23-18)10-30-21-24-12(3)7-13(4)25-21/h6-9H,5,10H2,1-4H3,(H,27,29)
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n/an/a 6n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10234
PNG
(13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]methyl}-2-...)
Show SMILES CCN1c2nc(F)cc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12
Show InChI InChI=1S/C22H22FN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)
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n/an/a 6.90n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10230
PNG
(5-chloro-13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]m...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12
Show InChI InChI=1S/C22H22ClN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)
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n/an/a 7n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27590
PNG
(2-{4-[4-(2-{[1-(4-tert-butyl-2-chlorophenyl)-1H-1,...)
Show SMILES CC(C)(C)c1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C27H25Cl2N5O3S/c1-27(2,3)19-9-11-23(21(29)14-19)34-26(31-32-33-34)38-15-24(35)30-22-10-8-18(13-20(22)28)17-6-4-16(5-7-17)12-25(36)37/h4-11,13-14H,12,15H2,1-3H3,(H,30,35)(H,36,37)
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n/an/a 7.70n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27592
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nccc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C26H21Cl2N3O3S/c1-16-2-9-23(21(28)12-16)31-25(10-11-29-31)35-15-24(32)30-22-8-7-19(14-20(22)27)18-5-3-17(4-6-18)13-26(33)34/h2-12,14H,13,15H2,1H3,(H,30,32)(H,33,34)
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n/an/a 7.90n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10233
PNG
(13-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-5-chloro-...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3nc4ccccc4o3)cnc12
Show InChI InChI=1S/C22H18ClN5O2S/c1-3-28-19-14(21(29)27-18-12(2)8-17(23)26-20(18)28)9-13(10-24-19)11-31-22-25-15-6-4-5-7-16(15)30-22/h4-10H,3,11H2,1-2H3,(H,27,29)
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n/an/a 8n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27589
PNG
(2-{[1-(2-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazo...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccccc1Cl
Show InChI InChI=1S/C16H13Cl2N5OS/c1-10-6-7-14(12(18)8-10)23-16(20-21-22-23)25-9-15(24)19-13-5-3-2-4-11(13)17/h2-8H,9H2,1H3,(H,19,24)
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n/an/a 8.80n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27597
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1cnc(SCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)n1-c1ccc(C)cc1Cl |(-6.4,2.44,;-4.95,2.96,;-4.52,4.43,;-2.98,4.48,;-2.46,3.03,;-.99,2.6,;.13,3.66,;1.61,3.23,;1.97,1.73,;2.72,4.29,;4.21,3.89,;4.46,2.37,;5.9,1.83,;7.09,2.81,;6.84,4.32,;5.4,4.87,;5.15,6.39,;8.53,2.26,;8.75,.74,;10.18,.17,;11.39,1.12,;12.82,.55,;12.82,-.99,;14.16,-1.76,;11.49,-1.76,;11.17,2.64,;9.74,3.22,;-3.68,2.09,;-3.68,.55,;-2.35,-.22,;-2.35,-1.76,;-3.68,-2.53,;-3.68,-4.07,;-5.02,-1.76,;-5.02,-.22,;-6.35,.55,)|
Show InChI InChI=1S/C27H23Cl2N3O3S/c1-16-3-10-24(22(29)11-16)32-17(2)14-30-27(32)36-15-25(33)31-23-9-8-20(13-21(23)28)19-6-4-18(5-7-19)12-26(34)35/h3-11,13-14H,12,15H2,1-2H3,(H,31,33)(H,34,35)
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PubMed
n/an/a 9.5n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27606
PNG
(2-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]s...)
Show SMILES [O-][N+](=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc2ccccc12
Show InChI InChI=1S/C19H14N6O3S/c26-18(20-15-9-3-4-10-17(15)25(27)28)12-29-19-21-22-23-24(19)16-11-5-7-13-6-1-2-8-14(13)16/h1-11H,12H2,(H,20,26)
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n/an/a 9.5n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171982
PNG
(4-[2-(7-Chloro-5-ethyl-10-methyl-11-oxo-10,11-dihy...)
Show SMILES CCN1c2ncc(CCOc3ccc(cc3C)C(O)=O)cc2C(=O)N(C)c2ccc(Cl)nc12
Show InChI InChI=1S/C24H23ClN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)
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n/an/a 10n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10229
PNG
(5-chloro-2-ethyl-7-methyl-13-{[(3-methylpyridin-4-...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3ccncc3C)cnc12
Show InChI InChI=1S/C21H20ClN5OS/c1-4-27-19-15(21(28)26-18-12(2)7-17(22)25-20(18)27)8-14(10-24-19)11-29-16-5-6-23-9-13(16)3/h5-10H,4,11H2,1-3H3,(H,26,28)
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n/an/a 11n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10236
PNG
(5-chloro-2-cyclopropyl-13-{[(2,6-dimethylpyridin-4...)
Show SMILES Cc1cc(SCc2cnc3N(C4CC4)c4nc(Cl)cc(C)c4NC(=O)c3c2)cc(C)n1
Show InChI InChI=1S/C23H22ClN5OS/c1-12-6-19(24)27-22-20(12)28-23(30)18-9-15(10-25-21(18)29(22)16-4-5-16)11-31-17-7-13(2)26-14(3)8-17/h6-10,16H,4-5,11H2,1-3H3,(H,28,30)
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n/an/a 12n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171979
PNG
(6-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc4cc(ccc4c3)C(O)=O)cnc12
Show InChI InChI=1S/C27H24N4O4/c1-3-31-24-22(26(32)30(2)23-5-4-11-28-25(23)31)13-17(16-29-24)10-12-35-21-9-8-18-14-20(27(33)34)7-6-19(18)15-21/h4-9,11,13-16H,3,10,12H2,1-2H3,(H,33,34)
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n/an/a 14n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27585
PNG
((Z)-alkene compound, 8 | 2-(4-{3-chloro-4-[(4Z)-5-...)
Show SMILES C\C(=C\CCC(=O)Nc1ccc(cc1Cl)-c1ccc(OCC(O)=O)cc1)c1ccc(C)cc1Cl
Show InChI InChI=1S/C27H25Cl2NO4/c1-17-6-12-22(23(28)14-17)18(2)4-3-5-26(31)30-25-13-9-20(15-24(25)29)19-7-10-21(11-8-19)34-16-27(32)33/h4,6-15H,3,5,16H2,1-2H3,(H,30,31)(H,32,33)/b18-4-
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n/an/a 15n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171976
PNG
(4-[2-(5-Ethyl-7-fluoro-10-methyl-11-oxo-10,11-dihy...)
Show SMILES CCN1c2ncc(CCOc3ccc(cc3C)C(O)=O)cc2C(=O)N(C)c2ccc(F)nc12
Show InChI InChI=1S/C24H23FN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)
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n/an/a 15n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171974
PNG
(4-[2-(5-Ethyl-7-methoxy-10-methyl-11-oxo-10,11-dih...)
Show SMILES CCN1c2nc(OC)ccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O5/c1-5-29-22-18(24(30)28(3)19-7-9-21(33-4)27-23(19)29)13-16(14-26-22)10-11-34-20-8-6-17(25(31)32)12-15(20)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)
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n/an/a 15n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171971
PNG
(4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12
Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)
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n/an/a 17n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27594
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nccc1OCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C26H21Cl2N3O4/c1-16-2-9-23(21(28)12-16)31-25(10-11-29-31)35-15-24(32)30-22-8-7-19(14-20(22)27)18-5-3-17(4-6-18)13-26(33)34/h2-12,14H,13,15H2,1H3,(H,30,32)(H,33,34)
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n/an/a 18n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27587
PNG
(2-{4-[3-chloro-4-(2-{[2-(2-chloro-4-methylphenyl)p...)
Show SMILES Cc1ccc(c(Cl)c1)-c1ccccc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C29H23Cl2NO3S/c1-18-6-12-22(24(30)14-18)23-4-2-3-5-27(23)36-17-28(33)32-26-13-11-21(16-25(26)31)20-9-7-19(8-10-20)15-29(34)35/h2-14,16H,15,17H2,1H3,(H,32,33)(H,34,35)
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n/an/a 18n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171973
PNG
(3-Bromo-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3Br)C(O)=O)cnc12
Show InChI InChI=1S/C23H21BrN4O4/c1-3-28-20-16(22(29)27(2)18-5-4-9-25-21(18)28)11-14(13-26-20)8-10-32-19-7-6-15(23(30)31)12-17(19)24/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,30,31)
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n/an/a 18n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171980
PNG
(3-Ethyl-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3CC)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
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n/an/a 19n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171981
PNG
(4-[2-(5-Ethyl-7,10-dimethyl-11-oxo-10,11-dihydro-5...)
Show SMILES CCN1c2nc(C)ccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-5-29-22-19(24(30)28(4)20-8-6-16(3)27-23(20)29)13-17(14-26-22)10-11-33-21-9-7-18(25(31)32)12-15(21)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)
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n/an/a 19n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171975
PNG
(3-{4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(CCC(O)=O)cc3C)cnc12
Show InChI InChI=1S/C26H28N4O4/c1-4-30-24-20(26(33)29(3)21-6-5-12-27-25(21)30)15-19(16-28-24)11-13-34-22-9-7-18(14-17(22)2)8-10-23(31)32/h5-7,9,12,14-16H,4,8,10-11,13H2,1-3H3,(H,31,32)
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n/an/a 22n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27602
PNG
(2-{4-[4-(2-{[4-(4-tert-butyl-2-chlorophenyl)-5-met...)
Show SMILES Cc1[nH]nc(OCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)c1-c1ccc(cc1Cl)C(C)(C)C |(-6.4,2.44,;-4.95,2.96,;-4.52,4.43,;-2.98,4.48,;-2.46,3.03,;-.99,2.6,;.13,3.66,;1.61,3.23,;1.97,1.73,;2.72,4.29,;4.21,3.89,;4.46,2.37,;5.9,1.83,;7.09,2.81,;6.84,4.32,;5.4,4.87,;5.15,6.39,;8.53,2.26,;8.75,.74,;10.18,.17,;11.39,1.12,;12.82,.55,;12.82,-.99,;14.16,-1.76,;11.49,-1.76,;11.17,2.64,;9.74,3.22,;-3.68,2.09,;-3.68,.55,;-2.35,-.22,;-2.35,-1.76,;-3.68,-2.53,;-5.02,-1.76,;-5.02,-.22,;-6.35,.55,;-3.68,-4.07,;-5.02,-4.84,;-2.35,-4.84,;-3.68,-5.61,)|
Show InChI InChI=1S/C30H29Cl2N3O4/c1-17-28(22-11-10-21(15-23(22)31)30(2,3)4)29(35-34-17)39-16-26(36)33-25-12-9-20(14-24(25)32)19-7-5-18(6-8-19)13-27(37)38/h5-12,14-15H,13,16H2,1-4H3,(H,33,36)(H,34,35)(H,37,38)
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27583
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C24H19Cl2N5O4S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)36-13-22(32)27-20-8-5-16(11-18(20)25)15-3-6-17(7-4-15)35-12-23(33)34/h2-11H,12-13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171983
PNG
(CHEMBL370699 | {4-[2-(5-Ethyl-10-methyl-11-oxo-10,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(CC(O)=O)cc3C)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-29-23-19(25(32)28(3)20-6-5-10-26-24(20)29)13-18(15-27-23)9-11-33-21-8-7-17(12-16(21)2)14-22(30)31/h5-8,10,12-13,15H,4,9,11,14H2,1-3H3,(H,30,31)
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n/an/a 23n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27604
PNG
(2-{[4-(4-tert-butyl-2-chlorophenyl)-5-methyl-1H-py...)
Show SMILES Cc1[nH]nc(OCC(=O)Nc2ccc(cc2Cl)C#CC(C)(C)CO)c1-c1ccc(cc1Cl)C(C)(C)C |(-6.4,2.44,;-4.95,2.96,;-4.52,4.43,;-2.98,4.48,;-2.46,3.03,;-.99,2.6,;.13,3.66,;1.61,3.23,;1.97,1.73,;2.72,4.29,;4.21,3.89,;4.46,2.37,;5.9,1.83,;7.09,2.81,;6.84,4.32,;5.4,4.87,;5.15,6.39,;8.53,2.26,;10.02,1.86,;11.51,1.47,;11.11,-.02,;12.6,.38,;12.6,2.55,;14.08,2.16,;-3.68,2.09,;-3.68,.55,;-2.35,-.22,;-2.35,-1.76,;-3.68,-2.53,;-5.02,-1.76,;-5.02,-.22,;-6.35,.55,;-3.68,-4.07,;-5.02,-4.84,;-2.35,-4.84,;-3.68,-5.61,)|
Show InChI InChI=1S/C28H31Cl2N3O3/c1-17-25(20-9-8-19(14-21(20)29)27(2,3)4)26(33-32-17)36-15-24(35)31-23-10-7-18(13-22(23)30)11-12-28(5,6)16-34/h7-10,13-14,34H,15-16H2,1-6H3,(H,31,35)(H,32,33)
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n/an/a 24n/a 177n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10231
PNG
(5-chloro-2-ethyl-7-methyl-13-[(pyrimidin-5-ylsulfa...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3cncnc3)cnc12
Show InChI InChI=1S/C19H17ClN6OS/c1-3-26-17-14(19(27)25-16-11(2)4-15(20)24-18(16)26)5-12(6-23-17)9-28-13-7-21-10-22-8-13/h4-8,10H,3,9H2,1-2H3,(H,25,27)
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n/an/a 26n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N/Y181C)


(Human immunodeficiency virus type 1)
BDBM2058
PNG
(2,8-disubstituted dipyridodiazepinone 41 | 2-Chlor...)
Show SMILES CCN1c2nc(Cl)ccc2N(C)C(=O)c2cc(CSc3ccncc3)cnc12
Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3
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n/an/a 26n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10228
PNG
(5-chloro-2-ethyl-7-methyl-13-{[(2-methylpyridin-4-...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3ccnc(C)c3)cnc12
Show InChI InChI=1S/C21H20ClN5OS/c1-4-27-19-16(21(28)26-18-12(2)7-17(22)25-20(18)27)9-14(10-24-19)11-29-15-5-6-23-13(3)8-15/h5-10H,4,11H2,1-3H3,(H,26,28)
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n/an/a 27n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171978
PNG
(4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(C(O)=O)c4ccccc34)cnc12
Show InChI InChI=1S/C27H24N4O4/c1-3-31-24-21(26(32)30(2)22-9-6-13-28-25(22)31)15-17(16-29-24)12-14-35-23-11-10-20(27(33)34)18-7-4-5-8-19(18)23/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34)
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n/an/a 27n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27590
PNG
(2-{4-[4-(2-{[1-(4-tert-butyl-2-chlorophenyl)-1H-1,...)
Show SMILES CC(C)(C)c1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C27H25Cl2N5O3S/c1-27(2,3)19-9-11-23(21(29)14-19)34-26(31-32-33-34)38-15-24(35)30-22-10-8-18(13-20(22)28)17-6-4-16(5-7-17)12-25(36)37/h4-11,13-14H,12,15H2,1-3H3,(H,30,35)(H,36,37)
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27607
PNG
(4-[3-chloro-4-(2-{[1-(2-chloro-4-cyclopropylphenyl...)
Show SMILES CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(cc2Cl)C2CC2)c(Cl)c1)C(O)=O
Show InChI InChI=1S/C24H21Cl2N5O3S/c1-24(2,22(33)34)10-9-14-3-7-19(17(25)11-14)27-21(32)13-35-23-28-29-30-31(23)20-8-6-16(12-18(20)26)15-4-5-15/h3,6-8,11-12,15H,4-5,13H2,1-2H3,(H,27,32)(H,33,34)
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27605
PNG
(4-[4-(2-{[4-(4-tert-butyl-2-chlorophenyl)-5-methyl...)
Show SMILES Cc1[nH]nc(OCC(=O)Nc2ccc(cc2Cl)C#CC(C)(C)C(O)=O)c1-c1ccc(cc1Cl)C(C)(C)C |(-6.4,2.44,;-4.95,2.96,;-4.52,4.43,;-2.98,4.48,;-2.46,3.03,;-.99,2.6,;.13,3.66,;1.61,3.23,;1.97,1.73,;2.72,4.29,;4.21,3.89,;4.46,2.37,;5.9,1.83,;7.09,2.81,;6.84,4.32,;5.4,4.87,;5.15,6.39,;8.53,2.26,;10.02,1.86,;11.51,1.47,;11.11,-.02,;12.6,.38,;12.6,2.55,;14.08,2.16,;12.2,4.04,;-3.68,2.09,;-3.68,.55,;-2.35,-.22,;-2.35,-1.76,;-3.68,-2.53,;-5.02,-1.76,;-5.02,-.22,;-6.35,.55,;-3.68,-4.07,;-5.02,-4.84,;-2.35,-4.84,;-3.68,-5.61,)|
Show InChI InChI=1S/C28H29Cl2N3O4/c1-16-24(19-9-8-18(14-20(19)29)27(2,3)4)25(33-32-16)37-15-23(34)31-22-10-7-17(13-21(22)30)11-12-28(5,6)26(35)36/h7-10,13-14H,15H2,1-6H3,(H,31,34)(H,32,33)(H,35,36)
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n/an/a 38n/a 73n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
BDBM27584
PNG
(2-{4-[3-chloro-4-(2-{[1-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(c(Cl)c1)-n1nnnc1SCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C24H19Cl2N5O3S/c1-14-2-9-21(19(26)10-14)31-24(28-29-30-31)35-13-22(32)27-20-8-7-17(12-18(20)25)16-5-3-15(4-6-16)11-23(33)34/h2-10,12H,11,13H2,1H3,(H,27,32)(H,33,34)
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n/an/a 48n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation prox imity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value repres...


Bioorg Med Chem Lett 19: 1199-205 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.074
BindingDB Entry DOI: 10.7270/Q2ZG6QKQ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N/Y181C)


(Human immunodeficiency virus type 1)
BDBM10230
PNG
(5-chloro-13-{[(2,6-dimethylpyridin-4-yl)sulfanyl]m...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3cc(C)nc(C)c3)cnc12
Show InChI InChI=1S/C22H22ClN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)
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n/an/a 60n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171977
PNG
(5-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3cccc4c(cccc34)C(O)=O)cnc12
Show InChI InChI=1S/C27H24N4O4/c1-3-31-24-21(26(32)30(2)22-10-6-13-28-25(22)31)15-17(16-29-24)12-14-35-23-11-5-7-18-19(23)8-4-9-20(18)27(33)34/h4-11,13,15-16H,3,12,14H2,1-2H3,(H,33,34)
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n/an/a 60n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171984
PNG
(6-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc4c(cccc4c3)C(O)=O)cnc12
Show InChI InChI=1S/C27H24N4O4/c1-3-31-24-22(26(32)30(2)23-8-5-12-28-25(23)31)14-17(16-29-24)11-13-35-19-9-10-20-18(15-19)6-4-7-21(20)27(33)34/h4-10,12,14-16H,3,11,13H2,1-2H3,(H,33,34)
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n/an/a 63n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171982
PNG
(4-[2-(7-Chloro-5-ethyl-10-methyl-11-oxo-10,11-dihy...)
Show SMILES CCN1c2ncc(CCOc3ccc(cc3C)C(O)=O)cc2C(=O)N(C)c2ccc(Cl)nc12
Show InChI InChI=1S/C24H23ClN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)
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n/an/a 64n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (K103N/Y181C)


(Human immunodeficiency virus type 1)
BDBM10227
PNG
(5-chloro-2-ethyl-7-methyl-13-[(pyridin-4-ylsulfany...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cc(CSc3ccncc3)cnc12
Show InChI InChI=1S/C20H18ClN5OS/c1-3-26-18-15(20(27)25-17-12(2)8-16(21)24-19(17)26)9-13(10-23-18)11-28-14-4-6-22-7-5-14/h4-10H,3,11H2,1-2H3,(H,25,27)
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n/an/a 80n/an/an/an/a7.437



Boehringer Ingelheim (Canada) Ltd.



Assay Description
IC50 values for wild-type and mutant RTs were obtained from a scintillation proximity assay using poly rC/biotin-dG15 and 3H-dGTP. Each value represe...


Bioorg Med Chem Lett 14: 739-42 (2004)


Article DOI: 10.1016/j.bmcl.2006.10.080
BindingDB Entry DOI: 10.7270/Q2C53J2D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171972
PNG
(4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3)C(O)=O)cnc12
Show InChI InChI=1S/C23H22N4O4/c1-3-27-20-18(22(28)26(2)19-5-4-11-24-21(19)27)13-15(14-25-20)10-12-31-17-8-6-16(7-9-17)23(29)30/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,29,30)
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n/an/a 95n/an/an/an/a7.8n/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) a...


J Med Chem 48: 5580-8 (2005)


Article DOI: 10.1021/jm050255t
BindingDB Entry DOI: 10.7270/Q29K49RC
More data for this
Ligand-Target Pair
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