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Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017.

71 compounds | Property pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]

ID Name pKi Details
1 6-Ethyl-6-(m-tolyl)-pyrrolo[1,2-d]pyrido[3,2-b][1,4]oxazepin-7(6H)-one i 7.68 View
2 6-Ethyl-6-phenylpyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazepin-7(6H)-one i 7.66 View
3 6-Ethyl-6-(2-thienyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i 7.52 View
4 6-Ethyl-6-(3-methoxyphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i 7.22 View
5 6-ethyl-6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one i 7.15 View
6 6-Ethyl-6-(2-thienyl)pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazepin-7(6H)-one i 7.03 View
7 6-Ethyl-6-(3-fluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i 7 View
8 6-ethyl-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-one i 6.72 View
9 5-Ethyl-5-p-tolyl-6-oxa-10b-aza-benzo[e]azulen-4-one i 6.01 View
10 6-(3,5-Difluorophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i 5.82 View
11 1-(5-bromopyridin-2-yl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 7 View
12 1-(5-Bromo-pyridin-2-yl)-3-[2-(4-oxo-4H-5,9,9b-triaza-cyclopenta[a]naphthalen-5-yl)-ethyl]-thiourea i 6.95 View
13 1-(5-bromopyridin-2-yl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 6.96 View
14 1-(5-bromopyridin-2-yl)-3-[2-(7-chloro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 6.81 View
15 1-(5-bromopyridin-2-yl)-3-[2-(6-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 6.78 View
16 1-(5-bromopyridin-2-yl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 6.52 View
17 1-(5-bromopyridin-2-yl)-3-[2-(4-oxoimidazo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 6.17 View
18 1-(5-bromopyridin-2-yl)-3-[2-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i 6.17 View
19 1-(5-bromopyridin-2-yl)-3-[2-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea i 6.96 View
20 1-(5-bromopyridin-2-yl)-3-[2-(6-fluoropyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea i 6.65 View
21 1-(5-bromopyridin-2-yl)-3-[2-(7,8-dimethylpyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea i 6.32 View
22 N'-pyrrolo[1,2-a]quinoxalin-4-ylpyrazine-2-carbohydrazide i 6.09 View
23 1-(5-bromopyridin-2-yl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)thiourea i 5.72 View
24 1-(5-bromopyridin-2-yl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)urea i 5.59 View
25 N'-pyrrolo[1,2-a]quinoxalin-4-ylpyridine-2-carbohydrazide i 5.39 View
26 Efavirenz i 6.87 View
27 1-(5-bromopyridin-2-yl)-3-[2-(5-oxopyrazolo[1,5-c]quinazolin-6-yl)ethyl]thiourea i 6.67 View
28 3,5,8-trihydroxy-1H-quinolin-4-one i 6.31 View
29 1-(5-bromopyridin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea i 6.22 View
30 Trovirdine i 6.22 View
31 1-(5-bromopyridin-2-yl)-3-[(1R)-1-cyclohexylethyl]thiourea i 5.96 View
32 1-(5-chloropyridin-2-yl)-3-[(1R)-1-cyclohexylethyl]thiourea i 5.92 View
33 N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide i 5.85 View
34 N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide i 5.83 View
35 (Alkylamino)piperidine BHAP Analog 36 i 5.73 View
36 Nevirapine i 5.05 View
37 1-[(1R)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea i 4.92 View
38 bis[(4-methylphenyl)amino]-1,3,5-triazin-2-ol i 4.26 View
39 2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine i 3.94 View
40 [(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate i 8.44 View
41 [[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]boron i 7.35 View
42 [[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron i 7.34 View
43 Stavudine triphosphate i 7.25 View
44 Thymidine 5'-triphosphate i 7.21 View
45 3'-Fluorothymidine-5'-triphosphate i 7.15 View
46 [[[[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid i 7.06 View
47 Zidovudine triphosphate i 7.04 View
48 [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 7.03 View
49 [[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron i 6.63 View
50 [[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron i 6.36 View
51 2',3'-Dideoxyuridine-5'-triphosphate i 6.26 View
52 [[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid i 5.65 View
53 [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid i 5.62 View
54 N-[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxyphosphoryl]-phosphonooxyphosphonamidic acid i 4.82 View
55 [[hydroxy-[[hydroxy-[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxyphosphoryl]amino]phosphoryl]amino]phosphonic acid i 4.72 View
56 [(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid i 4.66 View
57 [[4-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i 7.79 View
58 2',3'-Dideoxyadenosine triphosphate i 7.69 View
59 [[(1S,4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 7.47 View
60 [[(4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i 7.43 View
61 [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 7.33 View
62 [[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid i 5.77 View
63 [[[(2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid i 4.28 View
64 [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 7.64 View
65 Zalcitabine i 7.29 View
66 Lamivudine Triphosphate i 6.73 View
67 [[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i 6.3 View
68 [[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 6.5 View
69 [[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 5.75 View
70 [[(2S,5R)-5-(6-amino-7-oxo-4H-imidazo[4,5-c]pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i 7.6 View
71 [[(2S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i 7.15 View