10967/202 - QDB Compounds

QsarDB Repository

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, 76, 205-223.

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

IDNamepKiDetails
16-Ethyl-6-(m-tolyl)-pyrrolo[1,2-d]pyrido[3,2-b][1,4]oxazepin-7(6H)-one i7.68View
26-Ethyl-6-phenylpyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazepin-7(6H)-one i7.66View
36-Ethyl-6-(2-thienyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i7.52View
46-Ethyl-6-(3-methoxyphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i7.22View
56-ethyl-6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one i7.15View
66-Ethyl-6-(2-thienyl)pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazepin-7(6H)-one i7.03View
76-Ethyl-6-(3-fluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i7View
86-ethyl-6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-one i6.72View
95-Ethyl-5-p-tolyl-6-oxa-10b-aza-benzo[e]azulen-4-one i6.01View
106-(3,5-Difluorophenyl)-6-ethylpyrrolo[2,1-d][1,5]benzoxazepin-7(6H)-one i5.82View
111-(5-bromopyridin-2-yl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i7View
121-(5-Bromo-pyridin-2-yl)-3-[2-(4-oxo-4H-5,9,9b-triaza-cyclopenta[a]naphthalen-5-yl)-ethyl]-thiourea i6.95View
131-(5-bromopyridin-2-yl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i6.96View
141-(5-bromopyridin-2-yl)-3-[2-(7-chloro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i6.81View
151-(5-bromopyridin-2-yl)-3-[2-(6-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i6.78View
161-(5-bromopyridin-2-yl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i6.52View
171-(5-bromopyridin-2-yl)-3-[2-(4-oxoimidazo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i6.17View
181-(5-bromopyridin-2-yl)-3-[2-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea i6.17View
191-(5-bromopyridin-2-yl)-3-[2-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea i6.96View
201-(5-bromopyridin-2-yl)-3-[2-(6-fluoropyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea i6.65View
211-(5-bromopyridin-2-yl)-3-[2-(7,8-dimethylpyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea i6.32View
22N'-pyrrolo[1,2-a]quinoxalin-4-ylpyrazine-2-carbohydrazide i6.09View
231-(5-bromopyridin-2-yl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)thiourea i5.72View
241-(5-bromopyridin-2-yl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)urea i5.59View
25N'-pyrrolo[1,2-a]quinoxalin-4-ylpyridine-2-carbohydrazide i5.39View
26Efavirenz i6.87View
271-(5-bromopyridin-2-yl)-3-[2-(5-oxopyrazolo[1,5-c]quinazolin-6-yl)ethyl]thiourea i6.67View
283,5,8-trihydroxy-1H-quinolin-4-one i6.31View
291-(5-bromopyridin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea i6.22View
30Trovirdine i6.22View
311-(5-bromopyridin-2-yl)-3-[(1R)-1-cyclohexylethyl]thiourea i5.96View
321-(5-chloropyridin-2-yl)-3-[(1R)-1-cyclohexylethyl]thiourea i5.92View
33N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide i5.85View
34N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-ethylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide i5.83View
35(Alkylamino)piperidine BHAP Analog 36 i5.73View
36Nevirapine i5.05View
371-[(1R)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea i4.92View
38bis[(4-methylphenyl)amino]-1,3,5-triazin-2-ol i4.26View
392-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine i3.94View
40[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate i8.44View
41[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]boron i7.35View
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 i7.34View
43Stavudine triphosphate i7.25View
44Thymidine 5'-triphosphate i7.21View
453'-Fluorothymidine-5'-triphosphate i7.15View
46[[[[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid i7.06View
47Zidovudine triphosphate i7.04View
48[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i7.03View
49[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron i6.63View
50[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxy-[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]boron i6.36View
512',3'-Dideoxyuridine-5'-triphosphate i6.26View
52[[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid i5.65View
53[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid i5.62View
54N-[hydroxy-[(2R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxyphosphoryl]-phosphonooxyphosphonamidic acid i4.82View
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 i4.72View
56[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]oxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid i4.66View
57[[4-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i7.79View
582',3'-Dideoxyadenosine triphosphate i7.69View
59[[(1S,4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i7.47View
60[[(4R)-4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i7.43View
61[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i7.33View
62[[[(2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid i5.77View
63[[[(2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid i4.28View
64[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i7.64View
65Zalcitabine i7.29View
66Lamivudine Triphosphate i6.73View
67[[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i6.3View
68[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i6.5View
69[[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[[difluoro(phosphono)methyl]-hydroxyphosphoryl]oxyphosphoryl]boron i5.75View
70[[(2S,5R)-5-(6-amino-7-oxo-4H-imidazo[4,5-c]pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate i7.6View
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 i7.15View