UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5,6-dihydroxy-2-(2-thienyl)pyrimidine-4-carboxylic 5,6-dihydroxy-2-(2-thienyl)pyrim…

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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 9300 0.44 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.49 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 9300 0.44 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) 1.10 2.62 -54.11 2 6 -1 106 237.216 2 ↓
Hi High (pH 8-9.5) 1.55 0.47 -115.71 1 6 -2 109 236.208 2 ↓

Analogs

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Popular Name: 6,7-bis(4-fluorophenyl)pteridin-4-ol 6,7-bis(4-fluorophenyl)pteridin-…

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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 500 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) 3.70 5.37 -45.68 0 5 -1 75 335.293 2 ↓
Lo Low (pH 4.5-6) 3.25 6.43 -21.15 1 5 0 72 336.301 2 ↓

Analogs

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Popular Name: ethyl 2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ethyl 2-[({[(4-methylphenyl)sulf…

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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 1000 0.30 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) 3.53 5.84 -53.88 1 7 -1 108 421.52 7 ↓

Analogs

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Popular Name: 3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]pyrazine-2-carboxylic 3-[(3-ethoxycarbonyl-4,5,6,7-tet…

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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 4000 0.29 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) 2.27 -1.94 -63.78 1 8 -1 121 374.398 6 ↓

Analogs

13590096
13590096
15986556
15986556

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5Z)-5-(4-bromobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]benzenesulfonamide N-[(5Z)-5-(4-bromobenzylidene)-4…

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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 700 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) 3.37 7.38 -16.46 1 5 0 68 455.38 4 ↓
Mid Mid (pH 6-8) 3.37 8.3 -59.84 0 5 -1 70 454.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-ylidene)-1-ethyl-quinoline-2,4-dione (3E)-3-(1,1-dioxo-4H-benzo[e][1,…

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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 2220 0.30 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) 0.95 5.05 -131.52 0 7 -2 106 367.386 2 ↓
Lo Low (pH 4.5-6) 0.95 5.37 -56.09 1 7 -1 104 368.394 2 ↓

Analogs

1213789
1213789

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Popular Name: N-[(5Z)-5-(4-fluorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]benzenesulfonamide N-[(5Z)-5-(4-fluorobenzylidene)-…

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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 1000 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) 2.72 6.83 -17.2 1 5 0 68 394.474 4 ↓
Mid Mid (pH 6-8) 2.72 7.73 -60.75 0 5 -1 70 393.466 4 ↓

Analogs

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Popular Name: 3-(10,10-diketo-10$l^{6}-thia-9-aza-7-azanidabicyclo[4.4.0]deca-1(6),2,4,8-tetraen-8-yl)-4-keto-1-pr 3-(10,10-diketo-10$l^{6}-thia-9-…

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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 1550 0.30 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) 1.45 5.81 -132.41 0 7 -2 106 381.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-methyl-2(1H)-quinolinone 3-(1,1-dioxido-2H-1,2,4-benzothi…

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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 5592 0.29 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) 0.57 4.17 -129.57 0 7 -2 106 353.359 1 ↓

Analogs

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Popular Name: 1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[2-fluoro-4-(phen…

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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 800 0.22 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 1100 0.21 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 1100 0.21 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) 7.49 16.07 -63.78 0 6 -1 80 520.584 7 ↓
Mid Mid (pH 6-8) 7.49 16.37 -50.85 1 6 0 81 521.592 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[2-fluoro-4-(phen…

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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 800 0.22 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 1100 0.21 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 1100 0.21 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) 7.49 16.07 -63.69 0 6 -1 80 520.584 7 ↓
Mid Mid (pH 6-8) 7.49 16.37 -50.71 1 6 0 81 521.592 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-2-(3-furyl)-1-methyl-pyrrolo[2,3-b]pyridine-6-carboxylic 3-cyclohexyl-2-(3-furyl)-1-methy…

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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 51 0.43 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) 3.41 10.92 -56.49 0 5 -1 71 323.372 3 ↓
Lo Low (pH 4.5-6) 3.41 11.31 -26.06 1 5 0 72 324.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-1-methyl-2-phenyl-pyrrolo[2,3-b]pyridine-6-carboxylate 3-cyclohexyl-1-methyl-2-phenyl-p…

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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 0.40 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 2200 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) 4.46 11.79 -57.59 0 4 -1 58 333.411 3 ↓

Analogs

4526080
4526080

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Popular Name: (Z)-2-benzamido-3-[5-[3-(trifluoromethyl)phenyl]-2-furyl]prop-2-enoic (Z)-2-benzamido-3-[5-[3-(trifluo…

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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 8700 0.24 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) 4.70 11.54 -67.07 1 5 -1 82 400.332 6 ↓

Analogs

1300993
1300993

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Popular Name: N-[(5Z)-5-[(4-chlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzenesulfonamide N-[(5Z)-5-[(4-chlorophenyl)methy…

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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 1500 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) 3.24 8.19 -60.17 0 5 -1 70 409.921 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dichloro-6-pyrrolidin-1-ylsulfonyl-phenol 2,4-dichloro-6-pyrrolidin-1-ylsu…

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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 4800 0.44 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) 2.65 3.24 -37.12 0 4 -1 60 295.167 2 ↓
Mid Mid (pH 6-8) 2.65 2.39 -6.59 1 4 0 58 296.175 2 ↓

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

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

27229624
27229624
27229629
27229629
33372993
33372993
2400794
2400794
2454395
2454395

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(2-methyl-3-phenyl-prop-2-enylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]benzenesulfonamide N-[5-(2-methyl-3-phenyl-prop-2-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 0.35 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) 3.86 8.38 -15.53 1 5 0 68 416.549 5 ↓
Mid Mid (pH 6-8) 3.86 9.25 -63.88 0 5 -1 70 415.541 5 ↓

Analogs

15986554
15986554
1300997
1300997

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5Z)-5-[(4-methoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzenesulfonamide N-[(5Z)-5-[(4-methoxyphenyl)meth…

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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 5000 0.29 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) 2.62 5.85 -15.29 1 6 0 77 406.51 5 ↓
Mid Mid (pH 6-8) 2.62 6.74 -62.41 0 6 -1 79 405.502 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E)-3-(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-ylidene)-1-isobutyl-quinoline-2,4-dione (3E)-3-(1,1-dioxo-4H-benzo[e][1,…

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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 108 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) 1.69 6.45 -132.03 0 7 -2 106 395.44 3 ↓
Lo Low (pH 4.5-6) 1.69 6.42 -57.22 1 7 -1 104 396.448 3 ↓

Analogs

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Popular Name: 1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluoro-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[4-(di-pyridin-3-…

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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 2200 0.20 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 2600 0.20 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 2600 0.20 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) 6.26 14.29 -65.52 0 7 -1 93 521.572 7 ↓
Mid Mid (pH 6-8) 6.26 14.59 -53.84 1 7 0 94 522.58 7 ↓
Lo Low (pH 4.5-6) 6.26 15.03 -96.71 2 7 1 95 523.588 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopentyl-2-(3-furyl)benzothiophene-6-carboxylate 3-cyclopentyl-2-(3-furyl)benzoth…

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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 0.45 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) 4.97 9.88 -52.06 0 3 -1 53 311.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclohexyl-2-thien-2-yl-1h-benzimidazole-5-carboxylicacid 1-cyclohexyl-2-thien-2-yl-1h-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 3400 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) 5.19 10.13 -56.36 0 4 -1 58 325.413 3 ↓

Analogs

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Popular Name: 1-CYCLOHEXYL-2-(FURAN-3-YL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLIC ACID 1-CYCLOHEXYL-2-(FURAN-3-YL)-1H-B…

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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 1600 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) 4.35 9.17 -58.38 0 5 -1 71 309.345 3 ↓

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

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 ↓

Parameters Provided:

target.name = Q8JXU8-2-V
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Q8JXU8-2-V' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q8JXU8-2-V&target.type=B10&filter.purchasability=purchasable

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