Drug Name |
Target |
Molecular weight |
Molecular Formula |
Kd value |
EC50 |
SMILES |
Reference |
Moexipril |
Angiotensin-converting enzyme 2 |
498.5681 |
C27H34N2O7 |
NA |
NA |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O |
DB00691 |
Sitagliptin |
Dipeptidyl peptidase 4 |
407.3136 |
C16H15F6N5O |
NA |
NA |
N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=CC(F)=C(F)C=C1F |
DB01261 |
Vildagliptin |
Dipeptidyl peptidase 4 |
303.3993 |
C17H25N3O2 |
NA |
NA |
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |
DB04876 |
Alogliptin |
Dipeptidyl peptidase 4 |
339.3916 |
C18H21N5O2 |
NA |
NA |
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O |
DB06203 |
Saxagliptin |
Dipeptidyl peptidase 4 |
315.41 |
C18H25N3O2 |
NA |
NA |
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |
DB06335 |
Linagliptin |
Dipeptidyl peptidase 4 |
472.5422 |
C25H28N8O2 |
NA |
NA |
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1 |
DB08882 |
1-hydroxypyridine-2-thione zinc |
A competitive SARSCoV 3CLpro inhibitor with Ki of 0.17 μM |
192.5 g/mol |
C5H5NOSZn |
NA |
NA |
C1=CC(=S)N(C=C1)O.[Zn] |
doi:10.2174/187152609787847659 |
Abacavir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
286.33 g/mol |
C14H18N6O |
131.51 |
NA |
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO |
doi:10.1101/2020.01.31.929547 |
Abacavir |
EndoRNAse (accession YP_009725310.1) |
286.33 g/mol |
C14H18N6O |
619.79 |
NA |
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)C4CC(C=C4)CO |
doi:10.1101/2020.01.31.929547 |
Acyclovir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
225.2 g/mol |
C8H11N5O3 |
26.66 |
NA |
C1=NC2=C(N1COCCO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Acyclovir |
Helicase (accession YP_009725308.1) |
225.2 g/mol |
C8H11N5O3 |
661.76 |
NA |
C1=NC2=C(N1COCCO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Anilide 2a, derivative of 2-chloro-4-nitroaniline, Lphenylalanine and 4-(dimethylamino)benzoic acid |
This is a potent competitive inhibitor of SARS-CoV 3CLpro |
466.9 g/mol |
C24H23ClN4O4 |
NA |
0.06 |
CN(C)C1=CC=C(C=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl |
doi:10.2174/187152609787847659 |
Asunaprevir |
3C-like proteinase (accession YP_009725301.1) |
748.3 g/mol |
C35H46ClN5O9S |
581.77 |
NA |
CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C |
doi:10.1101/2020.01.31.929547 |
Asunaprevir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
748.3 g/mol |
C35H46ClN5O9S |
78.36 |
NA |
CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C |
doi:10.1101/2020.01.31.929547 |
Asunaprevir |
Helicase (accession YP_009725308.1) |
748.3 g/mol |
C35H46ClN5O9S |
28.2 |
NA |
CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C |
doi:10.1101/2020.01.31.929547 |
Asunaprevir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
748.3 g/mol |
C35H46ClN5O9S |
117.26 |
NA |
CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C |
doi:10.1101/2020.01.31.929547 |
Atazanavir |
3C-like proteinase (accession YP_009725301.1) |
704.9 g/mol |
C38H52N6O7 |
94.94 |
NA |
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Atazanavir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
704.9 g/mol |
C38H52N6O7 |
21.83 |
NA |
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Atazanavir |
helicase (accession YP_009725308.1) |
704.9 g/mol |
C38H52N6O7 |
25.92 |
NA |
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Atazanavir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
704.9 g/mol |
C38H52N6O7 |
82.36 |
NA |
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Atazanavir |
EndoRNAse (accession YP_009725310.1) |
704.9 g/mol |
C38H52N6O7 |
50.32 |
NA |
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Atazanavir |
2’-O-ribose methyltransferase (accession YP_009725311.1) |
704.9 g/mol |
C38H52N6O7 |
390.67 |
NA |
CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Beta-D-N4 -hydroxycytidine |
This nucleoside analog has selective activity against SARS-CoV |
NA |
NA |
NA |
4 |
NA |
doi:10.2174/187152609787847659 |
Bifunctional aryl boronic acid compound FL-166 |
Inhibits 3CLpro by reversible binding to a subsite |
NA |
NA |
NA |
NA |
NA |
doi:10.2174/187152609787847659 |
Boceprevir |
Helicase (accession YP_009725308.1) |
519.7 g/mol |
C27H45N5O5 |
510.35 |
NA |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C |
doi:10.1101/2020.01.31.929547 |
Boceprevir |
endoRNAse (accession YP_009725310.1) |
519.7 g/mol |
C27H45N5O5 |
891.62 |
NA |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C |
doi:10.1101/2020.01.31.929547 |
Boceprevir |
2’-O-ribose methyltransferase (accession YP_009725311.1) |
519.7 g/mol |
C27H45N5O5 |
433.93 |
NA |
CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C |
doi:10.1101/2020.01.31.929547 |
Chloroquine |
Against SARS-CoV |
319.9 g/mol |
C18H26ClN3 |
NA |
NA |
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl |
doi:10.2174/187152609787847659 |
Cinanserin [2-(3-dimethylaminopropylthio) cinnamanilide] |
This serotonin antagonist inhibits SAS-CoV and HCoV229E 3CLpro |
340.5 g/mol |
C20H24N2OS |
NA |
19-34 |
CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2 |
doi:10.2174/187152609787847659 |
Compound 4 |
This halomethyl ketone non-competitive SARS-CoV 3CLpro inhibitor has Ki of 15 μM |
NA |
NA |
NA |
NA |
NA |
doi:10.2174/187152609787847659 |
CS11 |
Inhibites the Toronto2 strain SARS-CoV 3CLpro |
NA |
NA |
NA |
23 |
NA |
doi:10.2174/187152609787847659 |
Daclatasvir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
738.9 g/mol |
C40H50N8O6 |
23.31 |
NA |
CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Daclatasvir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
738.9 g/mol |
C40H50N8O6 |
110.47 |
NA |
CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC |
doi:10.1101/2020.01.31.929547 |
Danoprevir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
731.8 g/mol |
C35H46FN5O9S |
405.66 |
NA |
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6 |
doi:10.1101/2020.01.31.929547 |
Danoprevir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
731.8 g/mol |
C35H46FN5O9S |
49.26 |
NA |
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6 |
doi:10.1101/2020.01.31.929547 |
Danoprevir |
EndoRNAse (accession YP_009725310.1) |
731.8 g/mol |
C35H46FN5O9S |
235.15 |
NA |
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)C(=O)NS(=O)(=O)C6CC6 |
doi:10.1101/2020.01.31.929547 |
Darunavir |
Helicase (accession YP_009725308.1) |
547.7 g/mol |
C27H37N3O7S |
90.38 |
NA |
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N |
doi:10.1101/2020.01.31.929547 |
Darunavir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
547.7 g/mol |
C27H37N3O7S |
195.73 |
NA |
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N |
doi:10.1101/2020.01.31.929547 |
Darunavir |
EndoRNAse (accession YP_009725310.1). |
547.7 g/mol |
C27H37N3O7S |
562.4 |
NA |
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N |
doi:10.1101/2020.01.31.929547 |
Dolutegravir |
3C-like proteinase (accession YP_009725301.1) |
419.4 g/mol |
C20H19F2N3O5 |
336.91 |
NA |
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O |
doi:10.1101/2020.01.31.929547 |
Dolutegravir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
419.4 g/mol |
150.15 |
NA |
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O |
doi:10.1101/2020.01.31.929547 |
|
Dolutegravir |
Helicase (accession YP_009725308.1) |
419.4 g/mol |
C20H19F2N3O5 |
333.32 |
NA |
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O |
doi:10.1101/2020.01.31.929547 |
Dolutegravir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
419.4 g/mol |
C20H19F2N3O5 |
326.89 |
NA |
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O |
doi:10.1101/2020.01.31.929547 |
Dolutegravir |
EndoRNAse (accession YP_009725310.1) |
419.4 g/mol |
C20H19F2N3O5 |
349.63 |
NA |
CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O |
doi:10.1101/2020.01.31.929547 |
Efavirenz |
3C-like proteinase (accession YP_009725301.1) |
315.67 g/mol |
C14H9ClF3NO2 |
199.17 |
NA |
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
doi:10.1101/2020.01.31.929547 |
Efavirenz |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
315.67 g/mol |
C14H9ClF3NO2 |
76.7 |
NA |
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
doi:10.1101/2020.01.31.929547 |
Efavirenz |
Helicase (accession YP_009725308.1) |
315.67 g/mol |
C14H9ClF3NO2 |
412.86 |
NA |
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
doi:10.1101/2020.01.31.929547 |
Efavirenz |
3’-to-5’ exonuclease (accession YP_009725309.1) |
315.67 g/mol |
C14H9ClF3NO2 |
39.55 |
NA |
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
doi:10.1101/2020.01.31.929547 |
Efavirenz |
EndoRNAse (accession YP_009725310.1) |
315.67 g/mol |
C14H9ClF3NO2 |
34.19 |
NA |
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
doi:10.1101/2020.01.31.929547 |
Efavirenz |
2’-O-ribose methyltransferase (accession YP_009725311.1) |
315.67 g/mol |
C14H9ClF3NO2 |
423 |
NA |
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F |
doi:10.1101/2020.01.31.929547 |
Emodin |
Significantly blocks S from binding ACE2 |
270.24 g/mol |
C15H10O5 |
NA |
NA |
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O |
doi:10.2174/187152609787847659 |
Entecavir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
277.28 g/mol |
C12H15N5O3 |
52.83 |
NA |
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N |
doi:10.1101/2020.01.31.929547 |
Entecavir |
Helicase (accession YP_009725308.1) |
277.28 g/mol |
C12H15N5O3 |
452.78 |
NA |
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N |
doi:10.1101/2020.01.31.929547 |
Entecavir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
277.28 g/mol |
C12H15N5O3 |
82.78 |
NA |
C=C1C(CC(C1CO)O)N2C=NC3=C2N=C(NC3=O)N |
doi:10.1101/2020.01.31.929547 |
Etravirine |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
435.3 g/mol |
C20H15BrN6O |
33.09 |
NA |
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N |
doi:10.1101/2020.01.31.929547 |
Etravirine |
Helicase (accession YP_009725308.1) |
435.3 g/mol |
C20H15BrN6O |
175.5 |
NA |
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N |
doi:10.1101/2020.01.31.929547 |
Ferroquine |
NA |
433.8 g/mol |
C23H24ClFeN3 |
NA |
NA |
CN(C)CC1=C(C=[C-]C1)CNC2=C3C=CC(=CC3=NC=C2)Cl.C1C=CC=[C-]1.[Fe+2] |
doi:10.2174/187152609787847659 |
Ganciclovir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
255.23 g/mol |
C9H13N5O4C9H13N5O4 |
11.91 |
NA |
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Ganciclovir |
Helicase (accession YP_009725308.1) |
255.23 g/mol |
C9H13N5O4C9H13N5O4 |
108.21 |
NA |
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Ganciclovir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
255.23 g/mol |
C9H13N5O4C9H13N5O4 |
56.29 |
NA |
C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Grazoprevir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
766.9 g/mol |
C38H50N6O9S |
8.69 |
NA |
CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1 |
doi:10.1101/2020.01.31.929547 |
Grazoprevir |
Helicase (accession YP_009725308.1) |
766.9 g/mol |
C38H50N6O9S |
26.28 |
NA |
CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1 |
doi:10.1101/2020.01.31.929547 |
Grazoprevir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
766.9 g/mol |
C38H50N6O9S |
111.9 |
NA |
CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1 |
doi:10.1101/2020.01.31.929547 |
Grazoprevir |
EndoRNAse (accession YP_009725310.1) |
766.9 g/mol |
C38H50N6O9S |
277.87 |
NA |
CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=C(C=CC(=C6)OC)N=C5CCCCCC7CC7OC(=O)N1 |
doi:10.1101/2020.01.31.929547 |
H16 |
Another new derivative of N3 with longer side chain at P3, and having more potent inhibition of SARS-CoV 3CLpro |
NA |
NA |
NA |
NA |
NA |
doi:10.2174/187152609787847659 |
HE602 |
Identified by a “chemical genetics” approach, this compound inhibited SARS-CoV plaque formation in Vero cells |
NA |
NA |
NA |
NA |
NA |
doi:10.2174/187152609787847659 |
Hexachlorophene |
Cholinesterase inhibitor against recombinant SARS-CoV 3CLpro |
406.9 g/mol |
C13H6Cl6O2 |
NA |
5 |
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl |
doi:10.2174/187152609787847659 |
Hydroxychloroquine |
Against SARS-CoV |
335.9 g/mol |
C18H26ClN3O |
NA |
NA |
CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO |
doi:10.2174/187152609787847659 |
Indinavir |
Helicase (accession YP_009725308.1) |
613.8 g/mol |
C36H47N5O4 |
365.96 |
NA |
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5 |
doi:10.1101/2020.01.31.929547 |
Keto-glutamine analogue (8c) |
Against SARS-CoV |
NA |
NA |
NA |
0.6 |
NA |
doi:10.2174/187152609787847659 |
Lamivudine |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
229.26 g/mol |
C8H11N3O3S |
999.92 |
NA |
C1C(OC(S1)CO)N2C=CC(=NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Lomibuvir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
445.6 g/mol |
C25H35NO4S |
280.96 |
NA |
CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O |
doi:10.1101/2020.01.31.929547 |
Lomibuvir |
helicase (accession YP_009725308.1) |
445.6 g/mol |
C25H35NO4S |
543.41 |
NA |
CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O |
doi:10.1101/2020.01.31.929547 |
Lomibuvir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
445.6 g/mol |
C25H35NO4S |
182.65 |
NA |
CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O |
doi:10.1101/2020.01.31.929547 |
Lomibuvir |
EndoRNAse (accession YP_009725310.1) |
445.6 g/mol |
C25H35NO4S |
398.81 |
NA |
CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O |
doi:10.1101/2020.01.31.929547 |
Lopinavir |
Helicase (accession YP_009725308.1) |
628.8 g/mol |
C37H48N4O5 |
78.49 |
NA |
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O |
doi:10.1101/2020.01.31.929547 |
Lopinavir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
628.8 g/mol |
C37H48N4O5 |
959.76 |
NA |
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O |
doi:10.1101/2020.01.31.929547 |
Lopinavir |
EndoRNAse (accession YP_009725310.1) |
628.8 g/mol |
C37H48N4O5 |
472.08 |
NA |
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O |
doi:10.1101/2020.01.31.929547 |
Luteolin |
S2 domain of SARS-CoV S protein |
286.24 g/mol |
C15H10O6 |
NA |
10.6 |
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O |
doi:10.2174/187152609787847659 |
MAC-13985 |
SARS-CoV 3CLpro competitive inhibitor |
NA |
NA |
NA |
7 |
NA |
doi:10.2174/187152609787847659 |
MAC-8120 |
SARS-CoV 3CLpro competitive inhibitor |
NA |
NA |
NA |
4.3 |
NA |
doi:10.2174/187152609787847659 |
MP576 |
Reversible SARS-CoV 3CLpro inhibitor |
NA |
NA |
NA |
2.5 |
NA |
doi:10.2174/187152609787847659 |
N-ethyl-N-phenyldithiocarbamic acid Zn |
This zinc conjugate inhibits the SARS-CoV accessory protease PLpro |
NA |
NA |
NA |
3.3 |
NA |
doi:10.2174/187152609787847659 |
N27 |
A new inhibitor derived from N3, with longer side chain at P3. It has improved inhibitor potency against SARS-CoV 3CLpro |
427.6 g/mol |
C30H37NO |
NA |
NA |
CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)C3=CC=CC=C3)C4=CC=CC=C4 |
doi:10.2174/187152609787847659 |
N3 |
This non-competitive inhibitor is active against all CoV 3Clpro tested |
426.5 g/mol |
C27H26N2O3 |
NA |
NA |
C1=CC=C(C=C1)NC2=CC=C(C=C2)OCC(COC3=CC=C(C=C3)NC4=CC=CC=C4)O |
doi:10.2174/187152609787847659 |
Nelfinavir |
EndoRNAse (accession YP_009725310.1) |
567.8 g/mol |
C32H45N3O4S |
576.82 |
NA |
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O |
doi:10.1101/2020.01.31.929547 |
Penciclovir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
253.26 g/mol |
C10H15N5O3 |
312.93 |
NA |
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Penciclovir |
helicase (accession YP_009725308.1) |
253.26 g/mol |
C10H15N5O3 |
129.41 |
NA |
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Penciclovir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
253.26 g/mol |
C10H15N5O3 |
71.76 |
NA |
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N |
doi:10.1101/2020.01.31.929547 |
Raltegravir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
444.4 g/mol |
C20H21FN6O5 |
832.25 |
NA |
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F |
doi:10.1101/2020.01.31.929547 |
Raltegravir |
helicase (accession YP_009725308.1) |
444.4 g/mol |
C20H21FN6O5 |
299.81 |
NA |
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F |
doi:10.1101/2020.01.31.929547 |
Raltegravir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
444.4 g/mol |
C20H21FN6O5 |
306.99 |
NA |
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F |
doi:10.1101/2020.01.31.929547 |
Raltegravir |
endoRNAse (accession YP_009725310.1) |
444.4 g/mol |
C20H21FN6O5 |
727.37 |
NA |
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F |
doi:10.1101/2020.01.31.929547 |
Ribavirin |
Ribavirin has low selectivity index against SARS-CoV |
244.2 g/mol |
C8H12N4O5 |
NA |
NA |
C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N |
doi:10.2174/187152609787847659 |
Ritonavir |
3C-like proteinase (accession YP_009725301.1) |
720.9 g/mol |
C37H48N6O5S2 |
204.05 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Ritonavir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
720.9 g/mol |
C37H48N6O5S2 |
624.3 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Ritonavir |
Helicase (accession YP_009725308.1) |
720.9 g/mol |
C37H48N6O5S2 |
41.6 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Ritonavir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
720.9 g/mol |
C37H48N6O5S2 |
182.51 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Ritonavir |
EndoRNAse (accession YP_009725310.1) |
720.9 g/mol |
C37H48N6O5S2 |
124.36 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Ritonavir (isomeric) |
3C-like proteinase (accession YP_009725301.1) |
720.9 g/mol |
C37H48N6O5S2 |
609.02 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Ritonavir (isomeric) |
Helicase (accession YP_009725308.1) |
720.9 g/mol |
C37H48N6O5S2 |
462.2 |
NA |
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O |
doi:10.1101/2020.01.31.929547 |
Saquinavir |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
670.8 g/mol |
C38H50N6O5 |
704.86 |
NA |
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O |
doi:10.1101/2020.01.31.929547 |
Simeprevir |
3C-like proteinase (accession YP_009725301.1) |
749.9 g/mol |
C38H47N5O7S2 |
826.24 |
NA |
CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC |
doi:10.1101/2020.01.31.929547 |
Simeprevir |
Helicase (accession YP_009725308.1) |
749.9 g/mol |
C38H47N5O7S2 |
23.34 |
NA |
CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC |
doi:10.1101/2020.01.31.929547 |
Simeprevir |
3’-to-5’ exonuclease (accession YP_009725309.1) |
749.9 g/mol |
C38H47N5O7S2 |
13.4 |
NA |
CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC |
doi:10.1101/2020.01.31.929547 |
Telaprevir |
Helicase (accession YP_009725308.1) |
679.8 g/mol |
C36H53N7O6 |
40.75 |
NA |
CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5 |
doi:10.1101/2020.01.31.929547 |
Telaprevir |
EndoRNAse (accession YP_009725310.1) |
679.8 g/mol |
C36H53N7O6 |
618.11 |
NA |
CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5 |
doi:10.1101/2020.01.31.929547 |
Tetra-O-galloyl-beta-D-glucose (TGG) |
S2 domain of SARS-CoV S protein |
788.6 g/mol |
C34H28O22 |
NA |
4.5 |
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
doi:10.2174/187152609787847659 |
Triflurdine |
RNA-dependent RNA polymerase (accession YP_009725307.1) |
296.2 g/mol |
C10H11F3N2O5 |
315.79 |
NA |
C1C(C(OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O |
doi:10.1101/2020.01.31.929547 |
VE607 |
Blockes SARS-CoV S protein pseudotyped HIV-1 virus from entry of 293T cells expressing ACE2 |
NA |
NA |
NA |
3 |
NA |
doi:10.2174/187152609787847659 |
WRR 183 |
An ,alpha-beta-epoxyketone, with non-competitive inhibition of SARS-CoV 3CLpro |
NA |
NA |
NA |
NA |
NA |
doi:10.2174/187152609787847659 |
SPP1148 |
Angiotensin-converting enzyme 2 |
NA |
NA |
NA |
NA |
NA |
DB05203 |
Ezetimibe |
Aminopeptidase N |
409.4252 |
C24H21F2NO3 |
NA |
NA |
O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1 |
DB00973 |
Icatibant |
Aminopeptidase N |
1304.54 |
C59H89N19O13S |
NA |
NA |
[H][C@]12C[C@]([H])(N(C(=O)[C@@]3([H])CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@]3([H])C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C=CC=C4)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |
DB06196 |
Human calcitonin |
Aminopeptidase N |
3417.9 Da |
C151H226N40O45S3 |
NA |
NA |
NA |
DB06773 |
4-(Dimethylamino)benzoic acid |
Orf1a polyprotein SARS CoV |
165.1891 |
C9H11NO2 |
NA |
NA |
CN(C)C1=CC=C(C=C1)C(O)=O |
DB08748 |
benzyl (2-oxopropyl)carbamate |
Replicase polyprotein 1ab SARS CoV |
207.2258 |
C11H13NO3 |
NA |
NA |
CC(=O)CNC(=O)OCC1=CC=CC=C1 |
DB07293 |
2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE |
Replicase polyprotein 1ab SARS CoV |
459.181 |
C14H7Cl2F3N2O6S |
NA |
NA |
CC1=CC(=C(Cl)C=C1Cl)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O |
DB07620 |
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE |
Replicase polyprotein 1ab SARS CoV |
363.314 |
C16H8F3N3O2S |
NA |
NA |
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1 |
DB07743 |
5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide |
Replicase polyprotein 1ab SARS CoV |
304.3856 |
C20H20N2O |
NA |
NA |
[H][C@](C)(NC(=O)C1=C(C)C=CC(N)=C1)C1=CC=CC2=C1C=CC=C2 |
DB08656 |
NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE |
Replicase polyprotein 1ab SARS CoV |
398.4522 |
C22H26N2O5 |
NA |
NA |
[H][C@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CCO |
DB08732 |
4-(Dimethylamino)benzoic acid |
Replicase polyprotein 1ab SARS CoV |
165.1891 |
C9H11NO2 |
NA |
NA |
CN(C)C1=CC=C(C=C1)C(O)=O |
DB08748 |
2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE |
Replicase polyprotein 1a |
459.181 |
C14H7Cl2F3N2O6S |
NA |
NA |
CC1=CC(=C(Cl)C=C1Cl)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O |
DB07620 |
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE |
Replicase polyprotein 1a |
363.314 |
C16H8F3N3O2S |
NA |
NA |
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1 |
DB07743 |
NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE |
Replicase polyprotein 1a |
398.4522 |
C22H26N2O5 |
NA |
NA |
[H][C@](C)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)CCO |
DB08732 |
Perindopril |
Angiotensin-converting enzyme |
368.4678 |
C19H32N2O5 |
NA |
NA |
[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O |
DB00790 |
Rescinnamine |
Angiotensin-converting enzyme |
634.716 |
C35H42N2O9 |
NA |
NA |
[H][C@]12C[C@@H](OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2 |
DB01180 |
Fosinopril |
Angiotensin-converting enzyme |
563.672 |
C30H46NO7P |
NA |
NA |
CCC(=O)O[C@@H](O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C |
DB00492 |
Benazepril |
Angiotensin-converting enzyme |
424.4895 |
C24H28N2O5 |
NA |
NA |
[H][C@@]1(CCC2=CC=CC=C2N(CC(O)=O)C1=O)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC |
DB00542 |
Captopril |
Angiotensin-converting enzyme |
217.285 |
C9H15NO3S |
NA |
NA |
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O |
DB01197 |
Enalapril |
Angiotensin-converting enzyme |
376.4467 |
C20H28N2O5 |
NA |
NA |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O |
DB00584 |
Lisinopril |
Angiotensin-converting enzyme |
405.4879 |
C21H31N3O5 |
NA |
NA |
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |
DB00722 |
Quinapril |
Angiotensin-converting enzyme |
438.5161 |
C25H30N2O5 |
NA |
NA |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC=CC=C2C[C@H]1C(O)=O |
DB00881 |
Ramipril |
Angiotensin-converting enzyme |
416.5106 |
C23H32N2O5 |
NA |
NA |
[H][C@@]12CCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(=O)OCC |
DB00178 |
Trandolapril |
Angiotensin-converting enzyme |
430.5372 |
C24H34N2O5 |
NA |
NA |
[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O |
DB00519 |
Spirapril |
Angiotensin-converting enzyme |
466.614 |
C22H30N2O5S2 |
NA |
NA |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2 |
DB01348 |
Cilazapril |
Angiotensin-converting enzyme |
417.4986 |
C22H31N3O5 |
NA |
NA |
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O |
DB01340 |
Enalaprilat |
Angiotensin-converting enzyme |
348.3936 |
C18H24N2O5 |
NA |
NA |
[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@@]1([H])C(O)=O |
DB09477 |
Zofenopril |
Angiotensin-converting enzyme |
429.55 |
C22H23NO4S2 |
NA |
NA |
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@H](C[C@H]1C(O)=O)SC1=CC=CC=C1 |
DB13166 |
Cilazaprilat |
Angiotensin-converting enzyme |
389.4455 |
C20H27N3O5 |
NA |
NA |
OC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O |
DB15565 |
Ezetimibe |
Aminopeptidase N |
409.4252 |
C24H21F2NO3 |
NA |
NA |
O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1 |
DB00973 |
Icatibant |
Aminopeptidase N |
1304.54 |
C59H89N19O13S |
NA |
NA |
[H][C@]12C[C@]([H])(N(C(=O)[C@@]3([H])CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@]3([H])C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C=CC=C4)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |
DB06196 |
Glutamic acid |
Glutamyl aminopeptidase |
147.1293 |
C5H9NO4 |
NA |
NA |
N[C@@H](CCC(O)=O)C(O)=O |
DB00142 |
Tosedostat |
Puromycin-sensitive aminopeptidase |
406.479 |
C21H30N2O6 |
NA |
NA |
CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)C1=CC=CC=C1 |
DB11781 |
Artenimol |
Puromycin-sensitive aminopeptidase |
284.352 |
C15H24O5 |
NA |
NA |
[H][C@@]1(C)CC[C@@]2([H])[C@@]([H])(C)C([H])(O)O[C@]3([H])O[C@@]4(C)CC[C@]1([H])[C@@]23OO4 |
DB11638 |
Imidazole |
Leukotriene A-4 hydrolase |
68.0773 |
C3H4N2 |
NA |
NA |
N1C=CN=C1 |
DB03366 |
Ubenimex |
Leukotriene A-4 hydrolase |
308.3728 |
C16H24N2O4 |
NA |
NA |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(O)=O |
DB03424 |
DG051 |
Leukotriene A-4 hydrolase |
NA |
NA |
NA |
NA |
NA |
DB05177 |
Tosedostat |
Leukotriene A-4 hydrolase |
406.479 |
C21H30N2O6 |
NA |
NA |
CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)OC1CCCC1)C1=CC=CC=C1 |
DB11781 |
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole |
226.2738 |
C14H14N2O |
C3H4N2 |
NA |
NA |
C(CN1C=CC=C1)OC1=CC2=C(NC=C2)C=C1 |
DB06828 |
N-(pyridin-3-ylmethyl)aniline |
Leukotriene A-4 hydrolase |
184.2371 |
C12H12N2 |
NA |
NA |
C(NC1=CC=CC=C1)C1=CC=CN=C1 |
DB06851 |
(4-fluorophenyl)(pyridin-4-yl)methanone |
Leukotriene A-4 hydrolase |
201.1964 |
C12H8FNO |
NA |
NA |
FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1 |
DB06917 |
3-(Benzyloxy)Pyridin-2-Amine |
Leukotriene A-4 hydrolase |
200.2365 |
C12H12N2O |
NA |
NA |
NC1=NC=CC=C1OCC1=CC=CC=C1 |
DB02352 |
1-(2,2'-bithiophen-5-yl)methanamine |
Leukotriene A-4 hydrolase |
195.304 |
C9H9NS2 |
NA |
NA |
NCC1=CC=C(S1)C1=CC=CS1 |
DB07094 |
N-[4-(benzyloxy)phenyl]glycinamide |
Leukotriene A-4 hydrolase |
256.2997 |
C15H16N2O2 |
NA |
NA |
NCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1 |
DB07099 |
(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid |
Leukotriene A-4 hydrolase |
328.3624 |
C18H20N2O4 |
NA |
NA |
[H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O |
DB07102 |
4-amino-N-[4-(benzyloxy)phenyl]butanamide |
Leukotriene A-4 hydrolase |
284.3529 |
C17H20N2O2 |
NA |
NA |
NCCCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1 |
DB07104 |
N-methyl-1-(2-thiophen-2-ylphenyl)methanamine |
Leukotriene A-4 hydrolase |
203.303 |
C12H13NS |
NA |
NA |
CNCC1=CC=CC=C1C1=CC=CS1 |
DB07196 |
{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone |
Leukotriene A-4 hydrolase |
363.473 |
C22H21NO2S |
NA |
NA |
[H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1 |
DB07237 |
(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol |
Leukotriene A-4 hydrolase |
298.3795 |
C18H22N2O2 |
NA |
NA |
[H][C@](O)(C1=CC=NC=C1)C1=CC=C(OCCN2CCCC2)C=C1 |
DB07258 |
1-(4-thiophen-2-ylphenyl)methanamine |
Leukotriene A-4 hydrolase |
189.277 |
C11H11NS |
NA |
NA |
NCC1=CC=C(C=C1)C1=CC=CS1 |
DB07259 |
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline |
Leukotriene A-4 hydrolase |
282.3801 |
C18H22N2O |
NA |
NA |
[H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1 |
DB07260 |
4-(2-amino-1,3-thiazol-4-yl)phenol |
Leukotriene A-4 hydrolase |
192.238 |
C9H8N2OS |
NA |
NA |
NC1=NC(=CS1)C1=CC=C(O)C=C1 |
DB07292 |
N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine |
Leukotriene A-4 hydrolase |
418.4232 |
C21H27N2O5P |
NA |
NA |
[H][C@@](C)(N)[P@](O)(=O)C[C@@]([H])(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N[C@@]([H])(C)C(O)=O |
DB02062 |
Kelatorphan |
Leukotriene A-4 hydrolase |
294.3031 |
C14H18N2O5 |
NA |
NA |
C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1=CC=CC=C1)C(O)=O |
DB08040 |
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol |
Leukotriene A-4 hydrolase |
230.2592 |
C14H14O3 |
NA |
NA |
OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1 |
DB08466 |
Captopril |
Leukotriene A-4 hydrolase |
217.285 |
C9H15NO3S |
NA |
NA |
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O |
DB01197 |
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine |
Aminopeptidase N |
418.4232 |
C21H27N2O5P |
NA |
NA |
[H][C@@](C)(N)[P@@](O)(=O)C[C@@]([H])(CC1=CC=CC=C1)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(O)=O |
DB08506 |
Alogliptin |
Dipeptidyl peptidase 4 |
339.3916 |
C18H21N5O2 |
NA |
NA |
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O |
DB06203 |
Gosogliptin |
Dipeptidyl peptidase 4 |
366.4089 |
C17H24F2N6O |
NA |
NA |
[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1 |
DB08382 |
Technetium Tc-99m arcitumomab |
Carcinoembryonic antigen-related cell adhesion molecule 1 |
144482.5 Da |
C6398H9900N1714O1995S54 |
NA |
NA |
NA |
DB00113 |
Labetuzumab |
Carcinoembryonic antigen-related cell adhesion molecule 1 |
NA |
NA |
NA |
NA |
NA |
DB05097 |
S-[(1-Hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
Carcinoembryonic antigen-related cell adhesion molecule 1 |
265.393 |
C10H19NO3S2 |
NA |
NA |
CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O |
DB08217 |
Alitretinoin |
Pregnancy-specific beta-1-glycoprotein 5 |
300.4351 |
C20H28O2 |
NA |
NA |
C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |
DB00523 |
Epratuzumab |
B-cell receptor CD22 |
NA |
NA |
NA |
NA |
NA |
DB04958 |
Inotuzumab ozogamicin |
B-cell receptor CD22 |
NA |
NA |
NA |
NA |
NA |
DB05889 |
Moxetumomab Pasudotox |
B-cell receptor CD22 |
63500.0 Da |
C2804H4339N783O870S14 |
NA |
NA |
NA |
DB12688 |
Palifermin |
Basement membrane-specific heparan sulfate proteoglycan core protein |
16192.7 Da |
C721H1142N202O204S9 |
NA |
NA |
NA |
DB00039 |
N-acetyl-alpha-neuraminic acid |
Sialoadhesin |
309.2699 |
C11H19NO9 |
NA |
NA |
[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |
DB03721 |
Beta-D-Glucose |
Sialoadhesin |
180.1559 |
C6H12O6 |
NA |
NA |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
DB02379 |
Pyridoxal phosphate |
Immunoglobulin superfamily member 10 |
247.1419 |
C8H10NO6P |
NA |
NA |
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O |
DB00114 |
Sorafenib |
Vascular endothelial growth factor receptor 2 |
464.825 |
C21H16ClF3N4O3 |
NA |
NA |
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 |
DB00398 |
Sunitinib |
Vascular endothelial growth factor receptor 2 |
398.4738 |
C22H27FN4O2 |
NA |
NA |
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C |
DB01268 |
Pazopanib |
Vascular endothelial growth factor receptor 2 |
437.518 |
C21H23N7O2S |
NA |
NA |
CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1 |
DB06589 |
Midostaurin |
Vascular endothelial growth factor receptor 2 |
570.649 |
C35H30N4O4 |
NA |
NA |
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1 |
DB06595 |
Axitinib |
Vascular endothelial growth factor receptor 2 |
386.47 |
C22H18N4OS |
NA |
NA |
CNC(=O)C1=C(SC2=CC=C3C(NN=C3\C=C\C3=CC=CC=N3)=C2)C=CC=C1 |
DB06626 |
Cabozantinib |
Vascular endothelial growth factor receptor 2 |
501.514 |
C28H24FN3O5 |
NA |
NA |
COC1=CC2=C(C=C1OC)C(OC1=CC=C(NC(=O)C3(CC3)C(=O)NC3=CC=C(F)C=C3)C=C1)=CC=N2 |
DB08875 |
Regorafenib |
Vascular endothelial growth factor receptor 2 |
482.815 |
C21H15ClF4N4O3 |
NA |
NA |
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1 |
DB08896 |
Lenvatinib |
Vascular endothelial growth factor receptor 2 |
426.86 |
C21H19ClN4O4 |
NA |
NA |
COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O |
DB09078 |
Nintedanib |
Vascular endothelial growth factor receptor 2 |
539.6248 |
C31H33N5O4 |
NA |
NA |
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1 |
DB09079 |
Ramucirumab |
Vascular endothelial growth factor receptor 2 |
143600.0 Da |
C6374H9864N1692O1996S46 |
NA |
NA |
NA |
DB05578 |
Lenvatinib |
Fibroblast growth factor receptor 4 |
426.86 |
C21H19ClN4O4 |
NA |
NA |
COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O |
DB09078 |
Erdafitinib |
Fibroblast growth factor receptor 4 |
446.555 |
C25H30N6O2 |
NA |
NA |
COC1=CC(=CC(OC)=C1)N(CCNC(C)C)C1=CC=C2N=CC(=NC2=C1)C1=CN(C)N=C1 |
DB12147 |
Human immunoglobulin G |
High affinity immunoglobulin gamma Fc receptor I |
142682.3 Da |
C6332H9826N1692O1980S42 |
NA |
NA |
NA |
DB00028 |
Catumaxomab |
High affinity immunoglobulin gamma Fc receptor I |
150511.0 Da |
NA |
NA |
NA |
NA |
DB06607 |
Trastuzumab deruxtecan |
High affinity immunoglobulin gamma Fc receptor I |
NA |
NA |
NA |
NA |
NA |
DB14962 |
Sunitinib |
Vascular endothelial growth factor receptor 1 |
398.4738 |
C22H27FN4O2 |
NA |
NA |
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C |
DB01268 |
Pazopanib |
Vascular endothelial growth factor receptor 1 |
437.518 |
C21H23N7O2S |
NA |
NA |
CN(C1=CC2=NN(C)C(C)=C2C=C1)C1=CC=NC(NC2=CC=C(C)C(=C2)S(N)(=O)=O)=N1 |
DB06589 |
Axitinib |
Vascular endothelial growth factor receptor 1 |
386.47 |
C22H18N4OS |
NA |
NA |
CNC(=O)C1=C(SC2=CC=C3C(NN=C3\C=C\C3=CC=CC=N3)=C2)C=CC=C1 |
DB06626 |
Regorafenib |
Vascular endothelial growth factor receptor 1 |
482.815 |
C21H15ClF4N4O3 |
NA |
NA |
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1 |
DB08896 |
Sorafenib |
Vascular endothelial growth factor receptor 1 |
464.825 |
C21H16ClF3N4O3 |
NA |
NA |
CNC(=O)C1=NC=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1 |
DB00398 |
Lenvatinib |
Vascular endothelial growth factor receptor 1 |
426.86 |
C21H19ClN4O4 |
NA |
NA |
COC1=C(C=C2C(OC3=CC=C(NC(=O)NC4CC4)C(Cl)=C3)=CC=NC2=C1)C(N)=O |
DB09078 |
Nintedanib |
Vascular endothelial growth factor receptor 1 |
539.6248 |
C31H33N5O4 |
NA |
NA |
COC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(C=C2)N(C)C(=O)CN2CCN(C)CC2)C2=CC=CC=C2)=C1 |
DB09079 |
Foreskin fibroblast (neonatal) |
Vascular endothelial growth factor receptor 1 |
NA |
NA |
NA |
NA |
NA |
DB10770 |