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Compile Data Set for Download or QSAR

Found 28 hits from Czech Academy of Sciences   
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
Trypsin-1


(Homo sapiens (Human))
BDBM50408794
PNG
(CHEMBL147284)
Show SMILES NCc1ccc(cc1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C15H15NO2/c16-10-12-6-8-14(9-7-12)15(17)18-11-13-4-2-1-3-5-13/h1-9H,10-11,16H2
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3.00E+7n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408788
PNG
(CHEMBL147170)
Show SMILES NCc1ccc(cc1)C(=O)OCc1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h1-8H,9-10,17H2
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3.00E+7n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408777
PNG
(CHEMBL151826)
Show SMILES NCc1ccc(cc1)C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C18H16N2O/c19-12-13-8-10-15(11-9-13)18(21)20-17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12,19H2,(H,20,21)
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1.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of the proteolytic enzyme trypsin.


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408789
PNG
(CHEMBL149837)
Show SMILES NCc1ccc(cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C14H14N2O/c15-10-11-6-8-12(9-7-11)14(17)16-13-4-2-1-3-5-13/h1-9H,10,15H2,(H,16,17)
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2.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408783
PNG
(CHEMBL357538)
Show SMILES NCc1ccc(cc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C16H18N2O/c17-12-14-6-8-15(9-7-14)16(19)18-11-10-13-4-2-1-3-5-13/h1-9H,10-12,17H2,(H,18,19)
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3.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408776
PNG
(CHEMBL147399)
Show SMILES CCCCCCOC(=O)c1ccc(CN)cc1
Show InChI InChI=1S/C14H21NO2/c1-2-3-4-5-10-17-14(16)13-8-6-12(11-15)7-9-13/h6-9H,2-5,10-11,15H2,1H3
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3.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM10999
PNG
(Benzenemethanamine | CHEMBL522 | benzylamine | phe...)
Show SMILES NCc1ccccc1
Show InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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3.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of the proteolytic enzyme trypsin.


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408779
PNG
(CHEMBL146898)
Show SMILES NCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C14H15NO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,10-11,15H2
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4.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408782
PNG
(CHEMBL149190)
Show SMILES NCc1ccc(cc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C15H16N2O/c16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13/h1-9H,10-11,16H2,(H,17,18)
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4.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408781
PNG
(CHEMBL355985)
Show SMILES NCc1ccc(cc1)C(=O)OCCCc1ccccc1
Show InChI InChI=1S/C17H19NO2/c18-13-15-8-10-16(11-9-15)17(19)20-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2
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5.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408786
PNG
(CHEMBL148476)
Show SMILES NCc1ccc(N)cc1
Show InChI InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
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5.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of the proteolytic enzyme trypsin.


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408791
PNG
(CHEMBL148656)
Show SMILES NCc1ccc(cc1)C(=O)OCCc1ccccc1
Show InChI InChI=1S/C16H17NO2/c17-12-14-6-8-15(9-7-14)16(18)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12,17H2
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6.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408780
PNG
(CHEMBL146872)
Show SMILES CCCCCOC(=O)c1ccc(CN)cc1
Show InChI InChI=1S/C13H19NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9-10,14H2,1H3
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7.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50325562
PNG
(1-(4-CHLOROPHENYL)METHANAMINE | 4-Chloro-benzylami...)
Show SMILES NCc1ccc(Cl)cc1
Show InChI InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
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7.00E+8n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of the proteolytic enzyme trypsin.


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408784
PNG
(CHEMBL12720 | Integrase inhibitor, R1{3})
Show SMILES COc1ccc(CN)cc1
Show InChI InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
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1.00E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408792
PNG
(CHEMBL147525)
Show SMILES CCCCOC(=O)c1ccc(CN)cc1
Show InChI InChI=1S/C12H17NO2/c1-2-3-8-15-12(14)11-6-4-10(9-13)5-7-11/h4-7H,2-3,8-9,13H2,1H3
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1.10E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408785
PNG
(CHEMBL273483)
Show SMILES Cc1ccc(CN)cc1
Show InChI InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
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1.50E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of the proteolytic enzyme trypsin.


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408778
PNG
(CHEMBL147339)
Show SMILES CCCOC(=O)c1ccc(CN)cc1
Show InChI InChI=1S/C11H15NO2/c1-2-7-14-11(13)10-5-3-9(8-12)4-6-10/h3-6H,2,7-8,12H2,1H3
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2.00E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408790
PNG
(CHEMBL328875)
Show SMILES NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
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2.00E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408793
PNG
(CHEMBL148986)
Show SMILES COC(=O)c1ccc(CN)cc1
Show InChI InChI=1S/C9H11NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6,10H2,1H3
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2.30E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408787
PNG
(CHEMBL149440)
Show SMILES NCc1ccc(cc1)C(N)=O
Show InChI InChI=1S/C8H10N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H2,10,11)
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2.50E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50408795
PNG
(CHEMBL357501)
Show SMILES CCOC(=O)c1ccc(CN)cc1
Show InChI InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
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2.80E+9n/an/an/an/an/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of trypsin


J Med Chem 42: 5169-80 (2000)


Article DOI: 10.1021/jm9910728
BindingDB Entry DOI: 10.7270/Q2930VD5
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/s2
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n/an/an/an/a 5n/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as inhibition of viral replication after 5 days by ...


Eur J Med Chem 122: 185-195 (2016)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/an/an/a 2n/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as inhibition of viral replication after 5 days by cel...


Eur J Med Chem 122: 185-195 (2016)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50501284
PNG
(CHEMBL3944697)
Show SMILES COc1cc(F)c(C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2)c(F)c1
Show InChI InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
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n/an/an/an/a 347n/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as inhibition of viral replication after 5 days by cel...


Eur J Med Chem 122: 185-195 (2016)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/s2
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n/an/an/an/a 101n/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as inhibition of viral replication after 5 days by cel...


Eur J Med Chem 122: 185-195 (2016)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50501284
PNG
(CHEMBL3944697)
Show SMILES COc1cc(F)c(C(=O)c2ccnc(Nc3ccc(cc3)C#N)n2)c(F)c1
Show InChI InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
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n/an/an/an/a>500n/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as inhibition of viral replication after 5 days by ...


Eur J Med Chem 122: 185-195 (2016)

More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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PubMed
n/an/an/an/a 12n/an/an/an/a



Czech Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as inhibition of viral replication after 5 days by ...


Eur J Med Chem 122: 185-195 (2016)

More data for this
Ligand-Target Pair