UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13524658
13524658

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Popular Name: 7-chloro-1,1-dioxo-N-phenethyl-4H-benzo[e][1,2,4]thiadiazin-3-amine 7-chloro-1,1-dioxo-N-phenethyl-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.27 -21.35 2 5 0 71 335.816 4 ↓
Hi High (pH 8-9.5) 3.05 6.82 -37.69 1 5 -1 73 334.808 4 ↓

Analogs

45257946
45257946
45284603
45284603
45284605
45284605
45286544
45286544

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Popular Name: 6,8-dichloro-N-isopropyl-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-amine 6,8-dichloro-N-isopropyl-1,1-dio…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 4.83 -17.82 2 5 0 71 308.19 2 ↓
Hi High (pH 8-9.5) 2.52 4.37 -35.54 1 5 -1 73 307.182 2 ↓

Analogs

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Popular Name: (2S)-1-[4-[(7-methyl-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)methyl]-1,4-diazepan-1-yl]-3-phenox (2S)-1-[4-[(7-methyl-1,1-dioxo-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 5.55 -61.82 3 8 1 96 459.592 7 ↓

Analogs

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Popular Name: 7-butyl-N-ethyl-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-amine 7-butyl-N-ethyl-1,1-dioxo-4H-ben…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 5.98 -19.13 2 5 0 71 281.381 5 ↓

Analogs

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Popular Name: 6,8-dichloro-1,1-dioxo-N-propyl-4H-benzo[e][1,2,4]thiadiazin-3-amine 6,8-dichloro-1,1-dioxo-N-propyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 4.8 -17.77 2 5 0 71 308.19 3 ↓
Hi High (pH 8-9.5) 2.73 4.36 -35.03 1 5 -1 73 307.182 3 ↓

Analogs

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Popular Name: 6,8-dichloro-N-ethyl-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-amine 6,8-dichloro-N-ethyl-1,1-dioxo-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 4.04 -17.8 2 5 0 71 294.163 2 ↓
Hi High (pH 8-9.5) 2.22 3.59 -35.15 1 5 -1 73 293.155 2 ↓

Analogs

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Popular Name: 6,8-dichloro-N-cyclopropyl-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-amine 6,8-dichloro-N-cyclopropyl-1,1-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.21 4.95 -17.66 2 5 0 71 306.174 2 ↓
Hi High (pH 8-9.5) 2.21 4.5 -34.95 1 5 -1 73 305.166 2 ↓

Analogs

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Popular Name: 7-fluoro-N-(3-methoxypropyl)-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-amine 7-fluoro-N-(3-methoxypropyl)-1,1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 2.87 -20.34 2 6 0 80 287.316 5 ↓

Analogs

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Popular Name: N-butyl-7-fluoro-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-amine N-butyl-7-fluoro-1,1-dioxo-4H-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 4.58 -19.67 2 5 0 71 271.317 4 ↓

Analogs

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Popular Name: 7-fluoro-1,1-dioxo-N-(4-pyridylmethyl)-4H-benzo[e][1,2,4]thiadiazin-3-amine 7-fluoro-1,1-dioxo-N-(4-pyridylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 4.29 -20.92 2 6 0 83 306.322 3 ↓
Lo Low (pH 4.5-6) 0.84 4.75 -57.37 3 6 1 85 307.33 3 ↓

Analogs

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Popular Name: 7-fluoro-1,1-dioxo-N-(3-pyridylmethyl)-4H-benzo[e][1,2,4]thiadiazin-3-amine 7-fluoro-1,1-dioxo-N-(3-pyridylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 4.26 -20.8 2 6 0 83 306.322 3 ↓
Lo Low (pH 4.5-6) 0.89 4.73 -57.2 3 6 1 85 307.33 3 ↓

Analogs

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Popular Name: 7-fluoro-1,1-dioxo-N-(2-pyridylmethyl)-4H-benzo[e][1,2,4]thiadiazin-3-amine 7-fluoro-1,1-dioxo-N-(2-pyridylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.96 4.21 -20.43 2 6 0 83 306.322 3 ↓
Lo Low (pH 4.5-6) 0.96 4.62 -54.95 3 6 1 85 307.33 3 ↓

Analogs

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Popular Name: N-[3-[(3S,4aS,7aR)-1-methyl-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4 N-[3-[(3S,4aS,7aR)-1-methyl-2,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 0.27 -107.21 1 10 -2 150 438.487 3 ↓
Mid Mid (pH 6-8) 0.04 -0.19 -53.7 1 10 -1 144 439.495 3 ↓
Mid Mid (pH 6-8) 0.04 0.42 -29.46 1 10 0 144 439.495 3 ↓

Analogs

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Popular Name: N-[3-[(3S,4aR,7aR)-1-methyl-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4 N-[3-[(3S,4aR,7aR)-1-methyl-2,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.62 0.12 -105.49 1 10 -2 150 438.487 3 ↓
Mid Mid (pH 6-8) 0.04 0.53 -28.28 1 10 0 144 439.495 3 ↓
Lo Low (pH 4.5-6) 0.04 0.23 -22.97 2 10 0 142 440.503 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 3.8 -28.61 0 7 0 100 293.304 3 ↓

Analogs

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Popular Name: N-tert-butyl-2-[(1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)methyl-methyl-amino]acetamide N-tert-butyl-2-[(1,1-dioxo-2H-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 1.4 -48.95 1 7 -1 93 337.425 5 ↓
Mid Mid (pH 6-8) 1.64 1.79 -31.98 2 7 0 91 338.433 5 ↓
Lo Low (pH 4.5-6) 1.64 3.95 -68.88 3 7 1 92 339.441 5 ↓

Analogs

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Popular Name: (1S)-2-[(1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)methylsulfanyl]-1-phenyl-ethanol (1S)-2-[(1,1-dioxo-2H-benzo[e][1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 4.57 -26.2 2 5 0 79 348.449 5 ↓
Mid Mid (pH 6-8) 2.15 4.16 -43.73 1 5 -1 81 347.441 5 ↓

Analogs

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Popular Name: (1R)-2-[(1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)methylsulfanyl]-1-phenyl-ethanol (1R)-2-[(1,1-dioxo-2H-benzo[e][1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 4.6 -26.01 2 5 0 79 348.449 5 ↓
Mid Mid (pH 6-8) 2.15 4.2 -43.62 1 5 -1 81 347.441 5 ↓

Analogs

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Popular Name: 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2H-benzo[e][1,2,4]thiadiazine 3-(1,3-benzoxazol-2-ylsulfanylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 2.99 -27.24 1 6 0 85 345.405 3 ↓
Mid Mid (pH 6-8) 2.95 2.58 -43.58 0 6 -1 87 344.397 3 ↓

Analogs

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Popular Name: N-[3-[(4S)-1-hydroxy-4-isopentyl-4-methyl-3-oxo-2-naphthyl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7 N-[3-[(4S)-1-hydroxy-4-isopentyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 38 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 38 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.07 4.26 -111.37 1 9 -2 147 515.613 6 ↓
Lo Low (pH 4.5-6) 3.63 5.46 -52.44 2 9 -1 145 516.621 6 ↓
Lo Low (pH 4.5-6) 3.04 4.93 -23.23 2 9 0 139 517.629 6 ↓

Analogs

53122830
53122830

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Popular Name: N-[(3E)-3-[(5R)-1-[(4-fluorophenyl)methyl]-5-isopentyl-2,4-dioxo-3-piperidylidene]-1,1-dioxo-4H-benz N-[(3E)-3-[(5R)-1-[(4-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 6.15 -111.32 1 10 -2 150 562.645 8 ↓
Hi High (pH 8-9.5) 3.21 5.8 -219.43 0 10 -3 152 561.637 8 ↓
Mid Mid (pH 6-8) 2.63 6.27 -61.01 1 10 -1 144 563.653 8 ↓

Analogs

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Popular Name: N-[(3E)-3-[(5R)-1,5-diisopentyl-5-methyl-2,4-dioxo-3-piperidylidene]-1,1-dioxo-4H-benzo[e][1,2,4]thi N-[(3E)-3-[(5R)-1,5-diisopentyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 5.17 -53.13 1 10 -1 144 539.7 9 ↓
Hi High (pH 8-9.5) 3.55 5.31 -220.08 0 10 -3 152 537.684 9 ↓
Mid Mid (pH 6-8) 2.97 4.68 -50.74 1 10 -1 144 539.7 9 ↓

Analogs

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Popular Name: N-[(3E)-3-[(5S)-1,5-diisopentyl-5-methyl-2,4-dioxo-3-piperidylidene]-1,1-dioxo-4H-benzo[e][1,2,4]thi N-[(3E)-3-[(5S)-1,5-diisopentyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 5.19 -54.88 1 10 -1 144 539.7 9 ↓
Hi High (pH 8-9.5) 3.55 5.19 -217.05 0 10 -3 152 537.684 9 ↓
Mid Mid (pH 6-8) 2.97 4.71 -50.02 1 10 -1 144 539.7 9 ↓

Analogs

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Popular Name: N-[(3E)-3-[(8R,8aS)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8R,8aS)-8-isopentyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.86 -54.27 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.21 -222.63 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.29 3.52 -111.64 1 10 -2 150 508.622 6 ↓

Analogs

53122844
53122844

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Popular Name: N-[(3E)-3-[(8S,8aS)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8S,8aS)-8-isopentyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.87 -53.29 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.22 -221.94 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.29 3.6 -111.11 1 10 -2 150 508.622 6 ↓

Analogs

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Popular Name: N-[(3E)-3-[(8R,8aR)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8R,8aR)-8-isopentyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.86 -53.98 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.22 -221.84 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 1.70 3.45 -116.43 0 10 -2 146 508.622 6 ↓

Analogs

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Popular Name: N-[(3E)-3-[(8S,8aR)-8-isopentyl-8-methyl-5,7-dioxo-1,2,3,8a-tetrahydroindolizin-6-ylidene]-1,1-dioxo N-[(3E)-3-[(8S,8aR)-8-isopentyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.65 -53.89 1 10 -1 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.29 3.2 -222.42 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.29 3.51 -111.44 1 10 -2 150 508.622 6 ↓

Analogs

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Popular Name: N-[(3E)-3-[(6S)-1-[(4-fluorophenyl)methyl]-6-isopentyl-2,4-dioxo-3-piperidylidene]-1,1-dioxo-4H-benz N-[(3E)-3-[(6S)-1-[(4-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 6.21 -109.51 1 10 -2 150 562.645 8 ↓
Hi High (pH 8-9.5) 3.10 5.93 -217.2 0 10 -3 152 561.637 8 ↓
Mid Mid (pH 6-8) 2.52 5.72 -51.8 1 10 -1 144 563.653 8 ↓

Analogs

53122830
53122830

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Popular Name: N-[(3E)-3-[(5R)-1-[(4-fluorophenyl)methyl]-5-isopentyl-5-methyl-2,4-dioxo-3-piperidylidene]-1,1-diox N-[(3E)-3-[(5R)-1-[(4-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 6.68 -112.42 1 10 -2 150 576.672 8 ↓
Hi High (pH 8-9.5) 3.46 6.32 -220.48 0 10 -3 152 575.664 8 ↓
Mid Mid (pH 6-8) 2.88 6.18 -54.72 1 10 -1 144 577.68 8 ↓

Analogs

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Popular Name: N-[(3E)-3-[(5R)-5-isopentyl-5-methyl-2,4-dioxo-1-pyrrolidin-1-yl-3-piperidylidene]-1,1-dioxo-4H-benz N-[(3E)-3-[(5R)-5-isopentyl-5-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 3.57 -109.55 1 11 -2 153 537.664 7 ↓
Hi High (pH 8-9.5) 2.31 3.27 -219.01 0 11 -3 155 536.656 7 ↓
Mid Mid (pH 6-8) 1.72 3.29 -54.4 1 11 -1 147 538.672 7 ↓

Analogs

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Popular Name: N-[(3E)-3-[(5S)-5-isopentyl-5-methyl-2,4-dioxo-1-pyrrolidin-1-yl-3-piperidylidene]-1,1-dioxo-4H-benz N-[(3E)-3-[(5S)-5-isopentyl-5-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 3.52 -105.91 1 11 -2 153 537.664 7 ↓
Hi High (pH 8-9.5) 2.31 3.16 -213.76 0 11 -3 155 536.656 7 ↓
Mid Mid (pH 6-8) 1.72 3.64 -58.87 1 11 -1 147 538.672 7 ↓

Analogs

53119672
53119672

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3E)-3-[(5R)-1-[(4-fluorophenyl)methyl]-5-(3-methylbut-2-enyl)-2,4-dioxo-3-piperidylidene]-1,1-di N-[(3E)-3-[(5R)-1-[(4-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 6.09 -113.46 1 10 -2 150 560.629 7 ↓
Hi High (pH 8-9.5) 3.24 5.72 -221.32 0 10 -3 152 559.621 7 ↓
Mid Mid (pH 6-8) 3.24 6.05 -57.94 2 10 -1 148 561.637 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3E)-3-(1-isopentyl-5,5-dimethyl-2,4-dioxo-3-piperidylidene)-1,1-dioxo-4H-benzo[e][1,2,4]thiadiaz N-[(3E)-3-(1-isopentyl-5,5-dimet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.59 2.83 -52.27 1 10 -1 144 483.592 6 ↓
Hi High (pH 8-9.5) 2.17 2.66 -213.88 0 10 -3 152 481.576 6 ↓
Mid Mid (pH 6-8) 1.59 2.4 -48.78 1 10 -1 144 483.592 6 ↓

Analogs

53122849
53122849

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3E)-3-[(5S)-1-cyclopentyl-5-isopentyl-2,4-dioxo-3-piperidylidene]-1,1-dioxo-4H-benzo[e][1,2,4]th N-[(3E)-3-[(5S)-1-cyclopentyl-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 4.95 -51.21 1 10 -1 144 523.657 7 ↓
Hi High (pH 8-9.5) 3.05 4.44 -216.41 0 10 -3 152 521.641 7 ↓
Mid Mid (pH 6-8) 3.05 4.74 -108.24 1 10 -2 150 522.649 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-butyl-3-(1,1-dioxo-4H-benzo[e]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 200 0.33 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 444 0.32 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 444 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 100 0.35 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 100 0.35 Binding ≤ 10μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 444 0.32 Functional ≤ 10μM
Z80169 Z80169 Huh-7 (Hepatocellular Carcinoma) 444 0.32 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 6.59 -132.83 0 7 -2 106 395.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,3-dimethylbutyl)-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-(3,3-dimethylbutyl)-3-(1,1-dio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 21 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 21 0.36 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 21 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 7.48 -133.81 0 7 -2 106 423.494 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-pentyl-quinolin-2-one 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 80 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 80 0.34 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 80 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 7.37 -132.99 0 7 -2 106 409.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-[(3R)-3-methylpentyl]quinolin-2-one 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 65 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 65 0.34 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 65 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.74 -133.55 0 7 -2 106 423.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-[(3S)-3-methylpentyl]quinolin-2-one 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 65 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 65 0.34 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 65 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.75 -133.48 0 7 -2 106 423.494 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-allyl-3-(1,1-dioxo-4H-benzo[e]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 5.61 -133.7 0 7 -2 106 379.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(E)-but-2-enyl]-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-[(E)-but-2-enyl]-3-(1,1-dioxo-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 150 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 150 0.34 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 150 0.34 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 6.47 -134.4 0 7 -2 106 393.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbut-2-enyl)quinolin-2-one 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 289 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 289 0.32 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 289 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 6.87 -135.95 0 7 -2 106 407.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-but-3-enyl-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-but-3-enyl-3-(1,1-dioxo-4H-ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 90 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 90 0.35 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 90 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 6.37 -133.09 0 7 -2 106 393.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-but-3-ynyl-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-but-3-ynyl-3-(1,1-dioxo-4H-ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 118 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 118 0.35 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 118 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 6.33 -131.37 0 7 -2 106 391.408 3 ↓
Lo Low (pH 4.5-6) 1.00 6.65 -56.01 1 7 -1 104 392.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-pent-4-ynyl-quinolin-2-one 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 179 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 179 0.33 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 179 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 7.11 -133.6 0 7 -2 106 405.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cyclopropylmethyl)-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-quinolin-2-one 1-(cyclopropylmethyl)-3-(1,1-dio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 78 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 78 0.36 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 78 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 6.55 -134.04 0 7 -2 106 393.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-[[(1S,2R)-2-methylcyclopropyl]methyl]qui 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 41 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.05 7.15 -134.55 0 7 -2 106 407.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-[[(1S,2S)-2-methylcyclopropyl]methyl]qui 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 41 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.05 7.23 -134.68 0 7 -2 106 407.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-[[(1R,2R)-2-methylcyclopropyl]methyl]qui 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 41 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.05 7.28 -132.33 0 7 -2 106 407.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-[[(1R,2S)-2-methylcyclopropyl]methyl]qui 3-(1,1-dioxo-4H-benzo[e][1,2,4]t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 41 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 1μM
Q8JXU8_9HEPC Q8JXU8 Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc 41 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.05 7.22 -132.42 0 7 -2 106 407.451 3 ↓

Parameters Provided:

ring.id = 14099
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 14099 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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