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PDB code 1C0T

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM1368
PNG
(9b-(3-methylphenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES Cc1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against HIV-1 Reverse Transcriptase


J Med Chem 36: 726-32 (1993)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1368
PNG
(9b-(3-methylphenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES Cc1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3
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n/an/a 35n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1369
PNG
((9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-isoindolo[1...)
Show SMILES Cc1cccc(c1)[C@]12SCCN1C(=O)c1ccccc21 |r|
Show InChI InChI=1/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/s2
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n/an/a 35n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 40 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1384
PNG
((9bR)-9b-(3,5-dimethylphenyl)-2H,3H,5H,9bH-isoindo...)
Show SMILES Cc1cc(C)cc(c1)[C@]12SCCN1C(=O)c1ccccc21 |r|
Show InChI InChI=1/C18H17NOS/c1-12-9-13(2)11-14(10-12)18-16-6-4-3-5-15(16)17(20)19(18)7-8-21-18/h3-6,9-11H,7-8H2,1-2H3/t18-/s2
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n/an/a 16n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1382
PNG
(9b-(3,5-dimethylphenyl)-2H,3H,5H,9bH-isoindolo[1,2...)
Show SMILES Cc1cc(C)cc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C18H17NOS/c1-12-9-13(2)11-14(10-12)18-16-6-4-3-5-15(16)17(20)19(18)7-8-21-18/h3-6,9-11H,7-8H2,1-2H3
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n/an/a 84n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1412
PNG
((9bR)-8-chloro-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,...)
Show SMILES Clc1ccc2C(=O)N3CCS[C@@]3(c2c1)c1ccccc1 |r|
Show InChI InChI=1/C16H12ClNOS/c17-12-6-7-13-14(10-12)16(11-4-2-1-3-5-11)18(15(13)19)8-9-20-16/h1-7,10H,8-9H2/t16-/s2
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n/an/a 90n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1361
PNG
(9b-(naphthalen-1-yl)-2H,3H,5H,9bH-isoindolo[1,2-b]...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1cccc2ccccc12
Show InChI InChI=1/C20H15NOS/c22-19-16-9-3-4-10-18(16)20(21(19)12-13-23-20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2
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n/an/a 130n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1367
PNG
(9b-(3-chlorophenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES Clc1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C16H12ClNOS/c17-12-5-3-4-11(10-12)16-14-7-2-1-6-13(14)15(19)18(16)8-9-20-16/h1-7,10H,8-9H2
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n/an/a 140n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


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

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM1361
PNG
(9b-(naphthalen-1-yl)-2H,3H,5H,9bH-isoindolo[1,2-b]...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1cccc2ccccc12
Show InChI InChI=1/C20H15NOS/c22-19-16-9-3-4-10-18(16)20(21(19)12-13-23-20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2
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n/an/a 150n/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against HIV-1 Reverse Transcriptase


J Med Chem 36: 726-32 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1383
PNG
((9bR)-9b-(naphthalen-1-yl)-2H,3H,5H,9bH-isoindolo[...)
Show SMILES O=C1N2CCS[C@@]2(c2ccccc12)c1cccc2ccccc12 |r|
Show InChI InChI=1/C20H15NOS/c22-19-16-9-3-4-10-18(16)20(21(19)12-13-23-20)17-11-5-7-14-6-1-2-8-15(14)17/h1-11H,12-13H2/t20-/s2
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n/an/a 150n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1411
PNG
(8-chloro-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1...)
Show SMILES Clc1ccc2C(=O)N3CCSC3(c2c1)c1ccccc1
Show InChI InChI=1/C16H12ClNOS/c17-12-6-7-13-14(10-12)16(11-4-2-1-3-5-11)18(15(13)19)8-9-20-16/h1-7,10H,8-9H2
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n/an/a 190n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1355
PNG
((9bR)-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]...)
Show SMILES O=C1N2CCS[C@@]2(c2ccccc12)c1ccccc1 |r|
Show InChI InChI=1/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/s2
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n/an/a 280n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM1354
PNG
(9-Phenyl-2,3-Dihydrothiazola[2,3-a]isoindol-5(9bH)...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1ccccc1
Show InChI InChI=1/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2
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n/an/a 280n/an/an/an/an/an/a



Boehringer Mannheim GmbH

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against HIV-1 Reverse Transcriptase


J Med Chem 36: 726-32 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1381
PNG
(9b-(3,4-dimethylphenyl)-2H,3H,5H,9bH-isoindolo[1,2...)
Show SMILES Cc1ccc(cc1C)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C18H17NOS/c1-12-7-8-14(11-13(12)2)18-16-6-4-3-5-15(16)17(20)19(18)9-10-21-18/h3-8,11H,9-10H2,1-2H3
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n/an/a 390n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1386
PNG
(9b-(3,5-dichlorophenyl)-2H,3H,5H,9bH-isoindolo[1,2...)
Show SMILES Clc1cc(Cl)cc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C16H11Cl2NOS/c17-11-7-10(8-12(18)9-11)16-14-4-2-1-3-13(14)15(20)19(16)5-6-21-16/h1-4,7-9H,5-6H2
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n/an/a 590n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1354
PNG
(9-Phenyl-2,3-Dihydrothiazola[2,3-a]isoindol-5(9bH)...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1ccccc1
Show InChI InChI=1/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2
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n/an/a 700n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1410
PNG
(8-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1...)
Show SMILES Cc1ccc2C(=O)N3CCSC3(c2c1)c1ccccc1
Show InChI InChI=1/C17H15NOS/c1-12-7-8-14-15(11-12)17(13-5-3-2-4-6-13)18(16(14)19)9-10-20-17/h2-8,11H,9-10H2,1H3
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n/an/a 720n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1364
PNG
(9b-(4-methylphenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES Cc1ccc(cc1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C17H15NOS/c1-12-6-8-13(9-7-12)17-15-5-3-2-4-14(15)16(19)18(17)10-11-20-17/h2-9H,10-11H2,1H3
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n/an/a 770n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1362
PNG
(9b-(anthracen-9-yl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1/C24H17NOS/c26-23-20-11-5-6-12-21(20)24(25(23)13-14-27-24)22-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)22/h1-12,15H,13-14H2
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n/an/a 900n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1385
PNG
(9b-(2,3-dihydro-1H-inden-4-yl)-2H,3H,5H,9bH-isoind...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1cccc2CCCc12
Show InChI InChI=1/C19H17NOS/c21-18-15-7-1-2-9-17(15)19(20(18)11-12-22-19)16-10-4-6-13-5-3-8-14(13)16/h1-2,4,6-7,9-10H,3,5,8,11-12H2
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n/an/a 900n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1380
PNG
(9b-(2,5-dimethylphenyl)-2H,3H,5H,9bH-isoindolo[1,2...)
Show SMILES Cc1ccc(C)c(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C18H17NOS/c1-12-7-8-13(2)16(11-12)18-15-6-4-3-5-14(15)17(20)19(18)9-10-21-18/h3-8,11H,9-10H2,1-2H3
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n/an/a 970n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1373
PNG
(9b-[3-(trifluoromethyl)phenyl]-2H,3H,5H,9bH-isoind...)
Show SMILES FC(F)(F)c1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C17H12F3NOS/c18-17(19,20)12-5-3-4-11(10-12)16-14-7-2-1-6-13(14)15(22)21(16)8-9-23-16/h1-7,10H,8-9H2
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n/an/a 1.05E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1371
PNG
(9b-(3-ethylphenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][1...)
Show SMILES CCc1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C18H17NOS/c1-2-13-6-5-7-14(12-13)18-16-9-4-3-8-15(16)17(20)19(18)10-11-21-18/h3-9,12H,2,10-11H2,1H3
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n/an/a 1.10E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1388
PNG
(9b-Phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH...)
Show SMILES O=C1N2CCS(=O)C2(c2ccccc12)c1ccccc1
Show InChI InChI=1/C16H13NO2S/c18-15-13-8-4-5-9-14(13)16(12-6-2-1-3-7-12)17(15)10-11-20(16)19/h1-9H,10-11H2
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n/an/a 1.45E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1379
PNG
(9b-(2,3-dimethylphenyl)-2H,3H,5H,9bH-isoindolo[1,2...)
Show SMILES Cc1cccc(c1C)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C18H17NOS/c1-12-6-5-9-15(13(12)2)18-16-8-4-3-7-14(16)17(20)19(18)10-11-21-18/h3-9H,10-11H2,1-2H3
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n/an/a 1.65E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1377
PNG
(3-{5-oxo-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]thiazol...)
Show SMILES O=C1N2CCSC2(c2ccccc12)c1cccc(c1)C#N
Show InChI InChI=1/C17H12N2OS/c18-11-12-4-3-5-13(10-12)17-15-7-2-1-6-14(15)16(20)19(17)8-9-21-17/h1-7,10H,8-9H2
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n/an/a 1.81E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1372
PNG
(9b-[3-(propan-2-yl)phenyl]-2H,3H,5H,9bH-isoindolo[...)
Show SMILES CC(C)c1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C19H19NOS/c1-13(2)14-6-5-7-15(12-14)19-17-9-4-3-8-16(17)18(21)20(19)10-11-22-19/h3-9,12-13H,10-11H2,1-2H3
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n/an/a 2.10E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1387
PNG
(9b-(3,4-dichlorophenyl)-2H,3H,5H,9bH-isoindolo[1,2...)
Show SMILES Clc1ccc(cc1Cl)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C16H11Cl2NOS/c17-13-6-5-10(9-14(13)18)16-12-4-2-1-3-11(12)15(20)19(16)7-8-21-16/h1-6,9H,7-8H2
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n/an/a 4.00E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1363
PNG
(9b-(4-chlorophenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES Clc1ccc(cc1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C16H12ClNOS/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(19)18(16)9-10-20-16/h1-8H,9-10H2
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n/an/a 4.00E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1416
PNG
(8-Amino-9b-phenyl-2,3-dihydrothiazolo[2,3-a]isoind...)
Show SMILES Nc1ccc2C(=O)N3CCSC3(c2c1)c1ccccc1
Show InChI InChI=1/C16H14N2OS/c17-12-6-7-13-14(10-12)16(11-4-2-1-3-5-11)18(15(13)19)8-9-20-16/h1-7,10H,8-9,17H2
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n/an/a 4.50E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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 36: 2526-35 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1375
PNG
(9b-(3-Aminophenyl)-2,3-dihydrothiazolo[2,3-a]isoin...)
Show SMILES Nc1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C16H14N2OS/c17-12-5-3-4-11(10-12)16-14-7-2-1-6-13(14)15(19)18(16)8-9-20-16/h1-7,10H,8-9,17H2
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n/an/a 4.60E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1378
PNG
(9b-(2-methylphenyl)-2H,3H,5H,9bH-isoindolo[1,2-b][...)
Show SMILES Cc1ccccc1C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C17H15NOS/c1-12-6-2-4-8-14(12)17-15-9-5-3-7-13(15)16(19)18(17)10-11-20-17/h2-9H,10-11H2,1H3
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n/an/a 6.30E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1405
PNG
(6-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1...)
Show SMILES Cc1cccc2c1C(=O)N1CCSC21c1ccccc1
Show InChI InChI=1/C17H15NOS/c1-12-6-5-9-14-15(12)16(19)18-10-11-20-17(14,18)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3
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n/an/a 8.00E+3n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1406
PNG
(7-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1...)
Show SMILES Cc1ccc2c(c1)C(=O)N1CCSC21c1ccccc1
Show InChI InChI=1/C17H15NOS/c1-12-7-8-15-14(11-12)16(19)18-9-10-20-17(15,18)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
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n/an/a 1.00E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1389
PNG
(9b-Phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH...)
Show SMILES O=C1N2CCS(=O)(=O)C2(c2ccccc12)c1ccccc1
Show InChI InChI=1/C16H13NO3S/c18-15-13-8-4-5-9-14(13)16(12-6-2-1-3-7-12)17(15)10-11-21(16,19)20/h1-9H,10-11H2
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n/an/a>1.00E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1365
PNG
(9b-[4-(propan-2-yl)phenyl]-2H,3H,5H,9bH-isoindolo[...)
Show SMILES CC(C)c1ccc(cc1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C19H19NOS/c1-13(2)14-7-9-15(10-8-14)19-17-6-4-3-5-16(17)18(21)20(19)11-12-22-19/h3-10,13H,11-12H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1419
PNG
(11-phenyl-12-thia-15-azatetracyclo[8.6.0.0^{3,8}.0...)
Show SMILES O=C1N2CCSC2(c2cc3ccccc3cc12)c1ccccc1
Show InChI InChI=1/C20H15NOS/c22-19-17-12-14-6-4-5-7-15(14)13-18(17)20(21(19)10-11-23-20)16-8-2-1-3-9-16/h1-9,12-13H,10-11H2
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n/an/a 1.00E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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 36: 2526-35 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1374
PNG
(9b-(3-Hydroxyphenyl)-2,3-dihydrothiazolo[2,3-a]iso...)
Show SMILES Oc1cccc(c1)C12SCCN1C(=O)c1ccccc21
Show InChI InChI=1/C16H13NO2S/c18-12-5-3-4-11(10-12)16-14-7-2-1-6-13(14)15(19)17(16)8-9-20-16/h1-7,10,18H,8-9H2
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n/an/a 1.27E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1414
PNG
(9b-phenyl-8-(trifluoromethyl)-2H,3H,5H,9bH-isoindo...)
Show SMILES FC(F)(F)c1ccc2C(=O)N3CCSC3(c2c1)c1ccccc1
Show InChI InChI=1/C17H12F3NOS/c18-17(19,20)12-6-7-13-14(10-12)16(11-4-2-1-3-5-11)21(15(13)22)8-9-23-16/h1-7,10H,8-9H2
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n/an/a 1.77E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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 36: 2526-35 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1407
PNG
(7-chloro-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1...)
Show SMILES Clc1ccc2c(c1)C(=O)N1CCSC21c1ccccc1
Show InChI InChI=1/C16H12ClNOS/c17-12-6-7-14-13(10-12)15(19)18-8-9-20-16(14,18)11-4-2-1-3-5-11/h1-7,10H,8-9H2
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n/an/a 2.40E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1420
PNG
(16-phenyl-15-thia-12-azatetracyclo[8.6.0.0^{2,7}.0...)
Show SMILES O=C1N2CCSC2(c2c1ccc1ccccc21)c1ccccc1
Show InChI InChI=1/C20H15NOS/c22-19-17-11-10-14-6-4-5-9-16(14)18(17)20(21(19)12-13-23-20)15-7-2-1-3-8-15/h1-11H,12-13H2
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n/an/a 2.60E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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 36: 2526-35 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1356
PNG
((9bS)-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]...)
Show SMILES O=C1N2CCS[C@]2(c2ccccc12)c1ccccc1 |r|
Show InChI InChI=1/C16H13NOS/c18-15-13-8-4-5-9-14(13)16(17(15)10-11-19-16)12-6-2-1-3-7-12/h1-9H,10-11H2/t16-/s2
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n/an/a 3.96E+4n/an/an/an/a7.737



Boehringer Mannheim GmbH



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.


Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM1418
PNG
(11-phenyl-12-thia-15-azatetracyclo[8.6.0.0^{2,7}.0...)
Show SMILES O=C1N2CCSC2(c2ccc3ccccc3c12)c1ccccc1
Show InChI InChI=1/C20H15NOS/c22-19-18-16-9-5-4-6-14(16)10-11-17(18)20(21(19)12-13-23-20)15-7-2-1-3-8-15/h1-11H,12-13H2
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n/an/a>1.00E+5n/an/an/an/a7.737



Boehringer Mannheim GmbH



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 36: 2526-35 (1993)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output