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PubMed code 12477350

Compile data set for download or QSAR
Found 47 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a 700n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
PDB
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PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
PDB
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>9.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against viral protease


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>9.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against viral protease


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a>9.00E+4n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against viral protease


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against viral protease


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against viral attachment


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against rCdG of HIV-1 Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against rCdG of HIV-1 Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against viral attachment


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against rCdG of HIV-1 Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
PDB
MMDB

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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
PDB
MMDB

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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postasse...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50056891
PNG
(2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydr...)
Show SMILES Oc1ccccc1C(=O)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18/h1-8,17-18H,(H,15,19)(H,16,20)
PDB
MMDB

UniProtKB/TrEMBL

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CHEMBL
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PC sid
UniChem

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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postass...


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121970
PNG
(11,12,13,14,25,26,27,28-octahydrotetrabenzo[c,i,m,...)
Show SMILES O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc12
Show InChI InChI=1S/C28H20N4O4S4/c33-25-17-9-1-5-13-21(17)37-38-22-14-6-2-10-18(22)27(35)31-32-28(36)20-12-4-8-16-24(20)40-39-23-15-7-3-11-19(23)26(34)30-29-25/h1-16H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
PDB
MMDB

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n/an/an/an/a 6.00E+3n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Effective concentration of the compound against viral replication by Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121971
PNG
(2-Mercapto-benzoic acid N'-(2-mercapto-benzoyl)-hy...)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
PDB
MMDB

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n/an/an/an/a 4.30E+3n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Effective concentration of the compound against viral replication by Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50121972
PNG
(CHEMBL157373 | Compound 3)
Show SMILES Sc1ccccc1C(=O)NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S
Show InChI InChI=1S/C28H22N4O4S4/c33-25(17-9-1-5-13-21(17)37)29-31-27(35)19-11-3-7-15-23(19)39-40-24-16-8-4-12-20(24)28(36)32-30-26(34)18-10-2-6-14-22(18)38/h1-16,37-38H,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
PDB
MMDB

UniProtKB/TrEMBL

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KEGG
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n/an/an/an/a 1.78E+4n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Effective concentration of the compound against viral replication by Reverse transcriptase


J Med Chem 45: 5661-70 (2002)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%