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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'jakalian' and Initial = 'a'   
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...)
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
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...)
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 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 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 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 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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PubMed
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 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...)
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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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...)
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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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...)
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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193054
PNG
(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-indole-6-c...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C20H21NO3/c1-21-17-11-14(20(22)23)7-8-16(17)18(13-5-3-2-4-6-13)19(21)15-9-10-24-12-15/h7-13H,2-6H2,1H3,(H,22,23)
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n/an/a 16n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193050
PNG
(3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-indole-6-...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C19H19NO3/c1-20-16-10-13(19(21)22)6-7-15(16)17(12-4-2-3-5-12)18(20)14-8-9-23-11-14/h6-12H,2-5H2,1H3,(H,21,22)
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n/an/a 21n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
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
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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193059
PNG
(3-cyclopentyl-2-(furan-3-yl)-1H-indole-6-carboxyli...)
Show SMILES OC(=O)c1ccc2c(C3CCCC3)c([nH]c2c1)-c1ccoc1
Show InChI InChI=1S/C18H17NO3/c20-18(21)12-5-6-14-15(9-12)19-17(13-7-8-22-10-13)16(14)11-3-1-2-4-11/h5-11,19H,1-4H2,(H,20,21)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
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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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 integrase


(Human immunodeficiency virus 1)
BDBM50011004
PNG
(CHEMBL3259893)
Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193060
PNG
(3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccoc1
Show InChI InChI=1S/C19H19NO3/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50162092
PNG
(3-Cyclohexyl-1-methyl-2-phenyl-1H-indole-6-carboxy...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H23NO2/c1-23-19-14-17(22(24)25)12-13-18(19)20(15-8-4-2-5-9-15)21(23)16-10-6-3-7-11-16/h3,6-7,10-15H,2,4-5,8-9H2,1H3,(H,24,25)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193057
PNG
(1-cyclohexyl-2-(furan-3-yl)-3-methyl-1H-indole-5-c...)
Show SMILES Cc1c(-c2ccoc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C20H21NO3/c1-13-17-11-14(20(22)23)7-8-18(17)21(16-5-3-2-4-6-16)19(13)15-9-10-24-12-15/h7-12,16H,2-6H2,1H3,(H,22,23)
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n/an/a 44n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
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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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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50162094
PNG
(3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid ...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccc1
Show InChI InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193069
PNG
(3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-pyrrolo[2,...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(nc12)C(O)=O
Show InChI InChI=1S/C19H20N2O3/c1-21-17(13-9-10-24-11-13)16(12-5-3-2-4-6-12)14-7-8-15(19(22)23)20-18(14)21/h7-12H,2-6H2,1H3,(H,22,23)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193063
PNG
(3-cyclopentyl-2-(furan-3-yl)-7-hydroxy-1-methyl-1H...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(O)c12
Show InChI InChI=1S/C19H19NO4/c1-20-16(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)18(21)17(13)20/h6-11,21H,2-5H2,1H3,(H,22,23)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011131
PNG
(CHEMBL3259890)
Show SMILES CCCC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19BrClNO2/c1-3-4-16(21(25)26)19-12(2)24-18-10-7-14(22)11-17(18)20(19)13-5-8-15(23)9-6-13/h5-11,16H,3-4H2,1-2H3,(H,25,26)
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193055
PNG
(3-cyclopentyl-2-(furan-3-yl)benzo[b]thiophene-6-ca...)
Show SMILES OC(=O)c1ccc2c(C3CCCC3)c(sc2c1)-c1ccoc1
Show InChI InChI=1S/C18H16O3S/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
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n/an/a 78n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193052
PNG
(3-cyclohexyl-1-methyl-2-phenyl-1H-pyrrolo[2,3-b]py...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(nc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H22N2O2/c1-23-19(15-10-6-3-7-11-15)18(14-8-4-2-5-9-14)16-12-13-17(21(24)25)22-20(16)23/h3,6-7,10-14H,2,4-5,8-9H2,1H3,(H,24,25)
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n/an/a 80n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193064
PNG
(3-cyclopentyl-2-(furan-3-yl)benzofuran-6-carboxyli...)
Show SMILES OC(=O)c1ccc2c(C3CCCC3)c(oc2c1)-c1ccoc1
Show InChI InChI=1S/C18H16O4/c19-18(20)12-5-6-14-15(9-12)22-17(13-7-8-21-10-13)16(14)11-3-1-2-4-11/h5-11H,1-4H2,(H,19,20)
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n/an/a 81n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193062
PNG
(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H-indole-6...)
Show SMILES Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c1-23-18-13-15(21(24)25)10-11-16(18)19(14-7-3-2-4-8-14)20(23)17-9-5-6-12-22-17/h5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)
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n/an/a 90n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (103N/181C)


(Human immunodeficiency virus type 1)
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 107n/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)
BDBM27603
PNG
(2-{4-[4-(2-{[4-(4-tert-butyl-2-chlorophenyl)-1H-py...)
Show SMILES CC(C)(C)c1ccc(-c2cn[nH]c2OCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C29H27Cl2N3O4/c1-29(2,3)20-9-10-21(23(30)14-20)22-15-32-34-28(22)38-16-26(35)33-25-11-8-19(13-24(25)31)18-6-4-17(5-7-18)12-27(36)37/h4-11,13-15H,12,16H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)
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n/an/a 122n/a 444n/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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50370756
PNG
(CHEMBL1789968)
Show SMILES Cc1c(-c2ccoc2)n(C2CCCC2)c2cc(ccc12)C(O)=O
Show InChI InChI=1S/C19H19NO3/c1-12-16-7-6-13(19(21)22)10-17(16)20(15-4-2-3-5-15)18(12)14-8-9-23-11-14/h6-11,15H,2-5H2,1H3,(H,21,22)
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27588
PNG
(2-[4-(3-chloro-4-{2-[2-(2-chloro-4-methylphenyl)ph...)
Show SMILES Cc1ccc(c(Cl)c1)-c1ccccc1OCC(=O)Nc1ccc(cc1Cl)-c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C29H23Cl2NO4/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 177n/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 Mutant (103N/181C)


(Human immunodeficiency virus type 1)
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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n/an/a 178n/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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193053
PNG
(1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxy...)
Show SMILES Cc1c(-c2ccccc2)n(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C22H23NO2/c1-15-19-14-17(22(24)25)12-13-20(19)23(18-10-6-3-7-11-18)21(15)16-8-4-2-5-9-16/h2,4-5,8-9,12-14,18H,3,6-7,10-11H2,1H3,(H,24,25)
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n/an/a 180n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27600
PNG
(2-{4-[3-chloro-4-(2-{[4-(2-chloro-4-methylphenyl)-...)
Show SMILES Cc1ccc(-c2ncsc2SCC(=O)Nc2ccc(cc2Cl)-c2ccc(CC(O)=O)cc2)c(Cl)c1
Show InChI InChI=1S/C26H20Cl2N2O3S2/c1-15-2-8-19(20(27)10-15)25-26(35-14-29-25)34-13-23(31)30-22-9-7-18(12-21(22)28)17-5-3-16(4-6-17)11-24(32)33/h2-10,12,14H,11,13H2,1H3,(H,30,31)(H,32,33)
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n/an/a 200n/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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193067
PNG
(3-cyclohexyl-2-(pyridin-2-yl)-1H-indole-6-carboxyl...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C20H20N2O2/c23-20(24)14-9-10-15-17(12-14)22-19(16-8-4-5-11-21-16)18(15)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H,23,24)
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n/an/a 230n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011044
PNG
(CHEMBL3259887)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1CC(O)=O
Show InChI InChI=1S/C18H13BrClNO2/c1-10-14(9-17(22)23)18(11-2-5-13(20)6-3-11)15-8-12(19)4-7-16(15)21-10/h2-8H,9H2,1H3,(H,22,23)
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n/an/a 270n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM27586
PNG
((E)-alkene compound, 9 | 2-(4-{3-chloro-4-[(4E)-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 272n/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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50193051
PNG
(7-chloro-3-cyclopentyl-2-(furan-3-yl)-1-methyl-1H-...)
Show SMILES Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(O)=O)c(Cl)c12
Show InChI InChI=1S/C19H18ClNO3/c1-21-17(12-8-9-24-10-12)15(11-4-2-3-5-11)13-6-7-14(19(22)23)16(20)18(13)21/h6-11H,2-5H2,1H3,(H,22,23)
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n/an/a 290n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA


Bioorg Med Chem Lett 16: 4987-93 (2006)

Checked by Author
Article DOI: 10.1016/j.bmcl.2006.07.074
BindingDB Entry DOI: 10.7270/Q27S7PJT
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50437045
PNG
(CHEMBL2403225)
Show SMILES COc1ccnc(Oc2ccc3n(Cc4ccc(F)cc4F)cnc(=O)c3c2)c1C(F)(F)F
Show InChI InChI=1S/C22H14F5N3O3/c1-32-18-6-7-28-21(19(18)22(25,26)27)33-14-4-5-17-15(9-14)20(31)29-11-30(17)10-12-2-3-13(23)8-16(12)24/h2-9,11H,10H2,1H3
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n/an/a 300n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 23: 4132-40 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.037
BindingDB Entry DOI: 10.7270/Q21V5GC5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011130
PNG
(CHEMBL3259889)
Show SMILES CC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO2/c1-10(19(23)24)17-11(2)22-16-8-5-13(20)9-15(16)18(17)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H,23,24)
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n/an/a 310n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
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