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Compile Data Set for Download or QSAR

Found 24 hits from Beactica AB   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50478032
PNG
(CHEMBL275658 | GW4511 | GW564511 | GW69564)
Show SMILES Cc1cc(ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(c1)C(F)(F)F)S(N)(=O)=O
Show InChI InChI=1S/C23H17ClF4N2O5S/c1-12-6-17(36(29,33)34)3-4-19(12)30-21(31)11-35-20-5-2-15(24)10-18(20)22(32)13-7-14(23(26,27)28)9-16(25)8-13/h2-10H,11H2,1H3,(H,30,31)(H2,29,33,34)
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n/an/a 1.40n/an/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50476133
PNG
(CHEMBL373571 | VRX-480773)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)c(Cl)c1
Show InChI InChI=1S/C23H19BrClN5O3S2/c24-22-28-29-23(34-12-21(31)27-19-9-7-14(11-18(19)25)35(26,32)33)30(22)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H2,26,32,33)
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n/an/a 4n/an/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1885
PNG
(3-(5-bromopyridin-2-yl)-1-(2-phenylethyl)thiourea ...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccc2)nc1
Show InChI InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
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n/an/a 15n/an/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/a 3.85E+3n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/s2
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n/an/an/a 310n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50143314
PNG
((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...)
Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
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n/an/an/a 2.67n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50119572
PNG
(CHEMBL142049 | Dimethyl-(2-pyridin-3-yl-ethyl)-ami...)
Show SMILES CN(C)CCc1cccnc1
Show InChI InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3
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n/an/an/a 4.25E+3n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM92875
PNG
(Quinuclidine analogue, 2)
Show SMILES N[C@@H]1C2CCN(CC2)C1Cc1cccnc1
Show InChI InChI=1/C13H19N3/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8,14H2/t12?,13-/s2
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n/an/an/a 345n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM92876
PNG
(Quinuclidine analogue, 3)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1ccccc1
Show InChI InChI=1/C20H23N3O/c24-20(17-6-2-1-3-7-17)22-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18?,19-/s2
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n/an/an/a 141n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM92877
PNG
(Quinuclidine analogue, 4)
Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)C1Cc1cccnc1
Show InChI InChI=1/C20H22BrN3O/c21-17-5-3-16(4-6-17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18?,19-/s2
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n/an/an/a 53.5n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM92878
PNG
(Quinuclidine analogue, 5)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1
Show InChI InChI=1/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18?,21-/s2
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n/an/an/a 12.8n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483424
PNG
(CHEMBL1671951)
Show SMILES CC(=O)c1ccccc1OCC(=O)Nc1ccccc1C
Show InChI InChI=1S/C17H17NO3/c1-12-7-3-5-9-15(12)18-17(20)11-21-16-10-6-4-8-14(16)13(2)19/h3-10H,11H2,1-2H3,(H,18,20)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483425
PNG
(CHEMBL1671952)
Show SMILES Cc1ccccc1OCC(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H16N2O4S/c1-11-4-2-3-5-14(11)21-10-15(18)17-12-6-8-13(9-7-12)22(16,19)20/h2-9H,10H2,1H3,(H,17,18)(H2,16,19,20)
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n/an/an/a 1.10E+6n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1885
PNG
(3-(5-bromopyridin-2-yl)-1-(2-phenylethyl)thiourea ...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccc2)nc1
Show InChI InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483426
PNG
(CHEMBL1580138)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nc[nH]n2)cc1
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n/an/an/a 1.60E+6n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483427
PNG
(CHEMBL1671953)
Show SMILES Cc1ccc(cc1)-n1cnnc1SCC(=O)Nc1ccccc1
Show InChI InChI=1S/C17H16N4OS/c1-13-7-9-15(10-8-13)21-12-18-20-17(21)23-11-16(22)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22)
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n/an/an/a 8.00E+5n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483428
PNG
(CHEMBL1671954)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1
Show InChI InChI=1S/C16H15N5O3S2/c17-26(23,24)14-8-6-12(7-9-14)19-15(22)10-25-16-20-18-11-21(16)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,22)(H2,17,23,24)
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n/an/an/a 1.30E+6n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483429
PNG
(CHEMBL1535399)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C14H13ClN2O4S/c15-10-1-5-12(6-2-10)21-9-14(18)17-11-3-7-13(8-4-11)22(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
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n/an/an/a 3.00E+4n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483430
PNG
(CHEMBL1468531)
Show SMILES O=C(CSc1nncn1-c1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C16H14N4OS/c21-15(18-13-7-3-1-4-8-13)11-22-16-19-17-12-20(16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,21)
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n/an/an/a 1.70E+6n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50356171
PNG
(CHEMBL1087842)
Show SMILES NC(=S)NCCc1ccccc1
Show InChI InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)
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n/an/an/a 7.00E+5n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50143314
PNG
((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...)
Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
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n/an/an/a 0.0835n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50483431
PNG
(CHEMBL316796 | PT-101)
Show SMILES S=C(NCCc1ccccc1)Nc1ccccn1
Show InChI InChI=1S/C14H15N3S/c18-14(17-13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H2,15,16,17,18)
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n/an/an/a 6.00E+3n/an/an/an/an/a



Beactica AB

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 reverse transcriptase by surface plasmon resonance based biosensor assay


J Med Chem 54: 709-18 (2011)

More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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n/an/an/a 458n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1
Show InChI InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/s2
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n/an/an/a 40.7n/an/an/a7.425



Beactica AB



Assay Description
Interaction assay using AChBP.


Biochemistry 49: 8143-54 (2010)


Article DOI: 10.1021/bi1006354
BindingDB Entry DOI: 10.7270/Q2TB15HP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)