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Compile Data Set for Download or QSAR

Found 120 hits Enz. Inhib. hit(s) with all data for entry = 382   
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)
BDBM1528
PNG
(5-chloro-2-ethyl-7-methyl-2,4,9,15-tetraazatricycl...)
Show SMILES CCN1c2nc(Cl)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H13ClN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)
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n/an/a 10n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1539
PNG
(2-ethyl-5-[(2-hydroxyethyl)(methyl)amino]-7-methyl...)
Show SMILES CCN1c2nc(cc(C)c2NC(=O)c2cccnc12)N(C)CCO
Show InChI InChI=1S/C17H21N5O2/c1-4-22-15-12(6-5-7-18-15)17(24)20-14-11(2)10-13(19-16(14)22)21(3)8-9-23/h5-7,10,23H,4,8-9H2,1-3H3,(H,20,24)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1526
PNG
(2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetraazatricycl...)
Show SMILES CCN1c2nc(F)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H13FN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1527
PNG
(5-chloro-2-cyclopropyl-7-methyl-2,4,9,15-tetraazat...)
Show SMILES Cc1cc(Cl)nc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H13ClN4O/c1-8-7-11(16)18-14-12(8)19-15(21)10-3-2-6-17-13(10)20(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,19,21)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1549
PNG
(2-ethyl-7-methyl-5-(methylsulfanyl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(SC)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4OS/c1-4-19-13-10(6-5-7-16-13)15(20)18-12-9(2)8-11(21-3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1520
PNG
(2-ethyl-5,7-dimethyl-2,4,9,15-tetraazatricyclo[9.4...)
Show SMILES CCN1c2nc(C)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4O/c1-4-19-13-11(6-5-7-16-13)15(20)18-12-9(2)8-10(3)17-14(12)19/h5-8H,4H2,1-3H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1540
PNG
(2-ethyl-9-methyl-5-(pyrrolidin-1-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)N1CCCC1
Show InChI InChI=1S/C18H21N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h6-10H,3-5,11-12H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1562
PNG
(2-ethyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cn[nH]c1
Show InChI InChI=1S/C17H16N6O/c1-3-23-15-12(5-4-8-18-15)17(24)22(2)14-7-6-13(21-16(14)23)11-9-19-20-10-11/h4-10H,3H2,1-2H3,(H,19,20)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1531
PNG
(2-Bromo-11-cyclopropyl-5-methyl-5,11-dihydro-6H-di...)
Show SMILES CN1c2ccc(Br)nc2N(C2CC2)c2ncccc2C1=O
Show InChI InChI=1S/C15H13BrN4O/c1-19-11-6-7-12(16)18-14(11)20(9-4-5-9)13-10(15(19)21)3-2-8-17-13/h2-3,6-9H,4-5H2,1H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1547
PNG
(2-ethyl-5-methoxy-9-methyl-2,4,9,15-tetraazatricyc...)
Show SMILES CCN1c2nc(OC)ccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4O2/c1-4-19-13-10(6-5-9-16-13)15(20)18(2)11-7-8-12(21-3)17-14(11)19/h5-9H,4H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1517
PNG
(2-ethyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2nccc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1551
PNG
(2-ethyl-5-(furan-3-yl)-9-methyl-2,4,9,15-tetraazat...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccoc1
Show InChI InChI=1S/C18H16N4O2/c1-3-22-16-13(5-4-9-19-16)18(23)21(2)15-7-6-14(20-17(15)22)12-8-10-24-11-12/h4-11H,3H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1571
PNG
(5-(4-aminophenyl)-2-ethyl-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2ncccc2C(=O)N(C)c2ccc(nc12)-c1ccc(N)cc1
Show InChI InChI=1S/C20H19N5O/c1-3-25-18-15(5-4-12-22-18)20(26)24(2)17-11-10-16(23-19(17)25)13-6-8-14(21)9-7-13/h4-12H,3,21H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1553
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cc[nH]c1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(5-4-9-20-16)18(24)22(2)15-7-6-14(21-17(15)23)12-8-10-19-11-12/h4-11,19H,3H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1563
PNG
(2-cyclopropyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,1...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1cn[nH]c1
Show InChI InChI=1S/C18H16N6O/c1-23-15-7-6-14(11-9-20-21-10-11)22-17(15)24(12-4-5-12)16-13(18(23)25)3-2-8-19-16/h2-3,6-10,12H,4-5H2,1H3,(H,20,21)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1574
PNG
(5-(6-aminopyridin-3-yl)-2-ethyl-9-methyl-2,4,9,15-...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccc(N)nc1
Show InChI InChI=1S/C19H18N6O/c1-3-25-17-13(5-4-10-21-17)19(26)24(2)15-8-7-14(23-18(15)25)12-6-9-16(20)22-11-12/h4-11H,3H2,1-2H3,(H2,20,22)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1554
PNG
(2-cyclopropyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1cc[nH]c1
Show InChI InChI=1S/C19H17N5O/c1-23-16-7-6-15(12-8-10-20-11-12)22-18(16)24(13-4-5-13)17-14(19(23)25)3-2-9-21-17/h2-3,6-11,13,20H,4-5H2,1H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1563
PNG
(2-cyclopropyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,1...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1cn[nH]c1
Show InChI InChI=1S/C18H16N6O/c1-23-15-7-6-14(11-9-20-21-10-11)22-17(15)24(12-4-5-12)16-13(18(23)25)3-2-8-19-16/h2-3,6-10,12H,4-5H2,1H3,(H,20,21)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1562
PNG
(2-ethyl-9-methyl-5-(1H-pyrazol-4-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cn[nH]c1
Show InChI InChI=1S/C17H16N6O/c1-3-23-15-12(5-4-8-18-15)17(24)22(2)14-7-6-13(21-16(14)23)11-9-19-20-10-11/h4-10H,3H2,1-2H3,(H,19,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1554
PNG
(2-cyclopropyl-9-methyl-5-(1H-pyrrol-3-yl)-2,4,9,15...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1cc[nH]c1
Show InChI InChI=1S/C19H17N5O/c1-23-16-7-6-15(12-8-10-20-11-12)22-18(16)24(13-4-5-13)17-14(19(23)25)3-2-9-21-17/h2-3,6-11,13,20H,4-5H2,1H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1519
PNG
(2-cyclopropyl-5,7-dimethyl-2,4,9,15-tetraazatricyc...)
Show SMILES Cc1cc(C)c2NC(=O)c3cccnc3N(C3CC3)c2n1
Show InChI InChI=1S/C16H16N4O/c1-9-8-10(2)18-15-13(9)19-16(21)12-4-3-7-17-14(12)20(15)11-5-6-11/h3-4,7-8,11H,5-6H2,1-2H3,(H,19,21)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1538
PNG
(5-(dimethylamino)-2-ethyl-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)N(C)C
Show InChI InChI=1S/C16H19N5O/c1-5-21-14-11(7-6-10-17-14)16(22)20(4)12-8-9-13(19(2)3)18-15(12)21/h6-10H,5H2,1-4H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1552
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-2-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccc[nH]1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-12(6-4-11-20-16)18(24)22(2)15-9-8-14(21-17(15)23)13-7-5-10-19-13/h4-11,19H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1552
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-2-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccc[nH]1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-12(6-4-11-20-16)18(24)22(2)15-9-8-14(21-17(15)23)13-7-5-10-19-13/h4-11,19H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1568
PNG
(5,11-dihydro-11-ethyl-5-methyl-2-(3-aminophenyl)-6...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cccc(N)c1
Show InChI InChI=1S/C20H19N5O/c1-3-25-18-15(8-5-11-22-18)20(26)24(2)17-10-9-16(23-19(17)25)13-6-4-7-14(21)12-13/h4-12H,3,21H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1570
PNG
(2-ethyl-5-(4-hydroxyphenyl)-9-methyl-2,4,9,15-tetr...)
Show SMILES CCN1c2ncccc2C(=O)N(C)c2ccc(nc12)-c1ccc(O)cc1
Show InChI InChI=1S/C20H18N4O2/c1-3-24-18-15(5-4-12-21-18)20(26)23(2)17-11-10-16(22-19(17)24)13-6-8-14(25)9-7-13/h4-12,25H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1529
PNG
(5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricycl...)
Show SMILES CCN1c2nc(Cl)ccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H13ClN4O/c1-3-19-12-9(5-4-8-16-12)14(20)18(2)10-6-7-11(15)17-13(10)19/h4-8H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1536
PNG
(2-ethyl-5-[(2-hydroxyethyl)amino]-7-methyl-2,4,9,1...)
Show SMILES CCN1c2nc(NCCO)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C16H19N5O2/c1-3-21-14-11(5-4-6-18-14)16(23)20-13-10(2)9-12(17-7-8-22)19-15(13)21/h4-6,9,22H,3,7-8H2,1-2H3,(H,17,19)(H,20,23)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1537
PNG
(2-ethyl-5-[(3-hydroxypropyl)amino]-7-methyl-2,4,9,...)
Show SMILES CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc12
Show InChI InChI=1S/C17H21N5O2/c1-3-22-15-12(6-4-7-19-15)17(24)21-14-11(2)10-13(20-16(14)22)18-8-5-9-23/h4,6-7,10,23H,3,5,8-9H2,1-2H3,(H,18,20)(H,21,24)
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1544
PNG
(2-ethyl-9-methyl-5-(1H-pyrrol-1-yl)-2,4,9,15-tetra...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-n1cccc1
Show InChI InChI=1S/C18H17N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h4-12H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1522
PNG
(2,5-diethyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4...)
Show SMILES CCN1c2nc(CC)cc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C16H18N4O/c1-4-11-9-10(3)13-15(18-11)20(5-2)14-12(16(21)19-13)7-6-8-17-14/h6-9H,4-5H2,1-3H3,(H,19,21)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1530
PNG
(5-chloro-2-cyclopropyl-9-methyl-2,4,9,15-tetraazat...)
Show SMILES CN1c2ccc(Cl)nc2N(C2CC2)c2ncccc2C1=O
Show InChI InChI=1S/C15H13ClN4O/c1-19-11-6-7-12(16)18-14(11)20(9-4-5-9)13-10(15(19)21)3-2-8-17-13/h2-3,6-9H,4-5H2,1H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1567
PNG
(2-ethyl-5-(3-hydroxyphenyl)-9-methyl-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cccc(O)c1
Show InChI InChI=1S/C20H18N4O2/c1-3-24-18-15(8-5-11-21-18)20(26)23(2)17-10-9-16(22-19(17)24)13-6-4-7-14(25)12-13/h4-12,25H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1558
PNG
(2-ethyl-9-methyl-5-(1,3-thiazol-5-yl)-2,4,9,15-tet...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cncs1
Show InChI InChI=1S/C17H15N5OS/c1-3-22-15-11(5-4-8-19-15)17(23)21(2)13-7-6-12(20-16(13)22)14-9-18-10-24-14/h4-10H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1556
PNG
(2-ethyl-9-methyl-5-(thiophen-3-yl)-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccsc1
Show InChI InChI=1S/C18H16N4OS/c1-3-22-16-13(5-4-9-19-16)18(23)21(2)15-7-6-14(20-17(15)22)12-8-10-24-11-12/h4-11H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1551
PNG
(2-ethyl-5-(furan-3-yl)-9-methyl-2,4,9,15-tetraazat...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccoc1
Show InChI InChI=1S/C18H16N4O2/c1-3-22-16-13(5-4-9-19-16)18(23)21(2)15-7-6-14(20-17(15)22)12-8-10-24-11-12/h4-11H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1559
PNG
(2-ethyl-9-methyl-5-(1,3-oxazol-2-yl)-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ncco1
Show InChI InChI=1S/C17H15N5O2/c1-3-22-14-11(5-4-8-18-14)17(23)21(2)13-7-6-12(20-15(13)22)16-19-9-10-24-16/h4-10H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1550
PNG
(2-ethyl-5-(furan-2-yl)-9-methyl-2,4,9,15-tetraazat...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccco1
Show InChI InChI=1S/C18H16N4O2/c1-3-22-16-12(6-4-10-19-16)18(23)21(2)14-9-8-13(20-17(14)22)15-7-5-11-24-15/h4-11H,3H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1521
PNG
(2-ethyl-5,9-dimethyl-2,4,9,15-tetraazatricyclo[9.4...)
Show SMILES CCN1c2nc(C)ccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C15H16N4O/c1-4-19-13-11(6-5-9-16-13)15(20)18(3)12-8-7-10(2)17-14(12)19/h5-9H,4H2,1-3H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1548
PNG
(2-cyclopropyl-5-methoxy-9-methyl-2,4,9,15-tetraaza...)
Show SMILES COc1ccc2N(C)C(=O)c3cccnc3N(C3CC3)c2n1
Show InChI InChI=1S/C16H16N4O2/c1-19-12-7-8-13(22-2)18-15(12)20(10-5-6-10)14-11(16(19)21)4-3-9-17-14/h3-4,7-10H,5-6H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1571
PNG
(5-(4-aminophenyl)-2-ethyl-9-methyl-2,4,9,15-tetraa...)
Show SMILES CCN1c2ncccc2C(=O)N(C)c2ccc(nc12)-c1ccc(N)cc1
Show InChI InChI=1S/C20H19N5O/c1-3-25-18-15(5-4-12-22-18)20(26)24(2)17-11-10-16(23-19(17)25)13-6-8-14(21)9-7-13/h4-12H,3,21H2,1-2H3
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Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1518
PNG
(2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3
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n/an/a 130n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1555
PNG
(2-ethyl-9-methyl-5-(thiophen-2-yl)-2,4,9,15-tetraa...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cccs1
Show InChI InChI=1S/C18H16N4OS/c1-3-22-16-12(6-4-10-19-16)18(23)21(2)14-9-8-13(20-17(14)22)15-7-5-11-24-15/h4-11H,3H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1525
PNG
(2-ethyl-5-ethynyl-9-methyl-2,4,9,15-tetraazatricyc...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)C#C
Show InChI InChI=1S/C16H14N4O/c1-4-11-8-9-13-15(18-11)20(5-2)14-12(7-6-10-17-14)16(21)19(13)3/h1,6-10H,5H2,2-3H3
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n/an/a 140n/an/an/an/a7.825



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1575
PNG
(2-cyclopropyl-9-methyl-5-(pyridin-4-yl)-2,4,9,15-t...)
Show SMILES CN1c2ccc(nc2N(C2CC2)c2ncccc2C1=O)-c1ccncc1
Show InChI InChI=1S/C20H17N5O/c1-24-17-7-6-16(13-8-11-21-12-9-13)23-19(17)25(14-4-5-14)18-15(20(24)26)3-2-10-22-18/h2-3,6-12,14H,4-5H2,1H3
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n/an/a 150n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1566
PNG
(2-ethyl-5-(3-methoxyphenyl)-9-methyl-2,4,9,15-tetr...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1cccc(OC)c1
Show InChI InChI=1S/C21H20N4O2/c1-4-25-19-16(9-6-12-22-19)21(26)24(2)18-11-10-17(23-20(18)25)14-7-5-8-15(13-14)27-3/h5-13H,4H2,1-3H3
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1543
PNG
(2-ethyl-7-methyl-5-(thiomorpholin-4-yl)-2,4,9,15-t...)
Show SMILES CCN1c2nc(cc(C)c2NC(=O)c2cccnc12)N1CCSCC1
Show InChI InChI=1S/C18H21N5OS/c1-3-23-16-13(5-4-6-19-16)18(24)21-15-12(2)11-14(20-17(15)23)22-7-9-25-10-8-22/h4-6,11H,3,7-10H2,1-2H3,(H,21,24)
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Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase Mutant (Y181C)


(Human immunodeficiency virus type 1)
BDBM1550
PNG
(2-ethyl-5-(furan-2-yl)-9-methyl-2,4,9,15-tetraazat...)
Show SMILES CCN1c2nc(ccc2N(C)C(=O)c2cccnc12)-c1ccco1
Show InChI InChI=1S/C18H16N4O2/c1-3-22-16-12(6-4-10-19-16)18(23)21(2)14-9-8-13(20-17(14)22)15-7-5-11-24-15/h4-11H,3H2,1-2H3
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n/an/a 160n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 38: 4830-8 (1995)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q23B5XBJ
More data for this
Ligand-Target Pair
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