UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

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

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Popular Name: 1-(tert-butyl)-6-(4-chlorophenyl)dihydro-2,4(1H,3H)-pyridinedione 1-(tert-butyl)-6-(4-chlorophenyl…

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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) 2.68 1.29 -7.68 0 3 0 37 279.767 2 ↓

Analogs

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Popular Name: 1-(tert-butyl)-6-(4-chlorophenyl)dihydro-2,4(1H,3H)-pyridinedione 1-(tert-butyl)-6-(4-chlorophenyl…

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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) 2.68 1.15 -7.66 0 3 0 37 279.767 2 ↓

Analogs

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Popular Name: (2R)-4-hydroxy-2-propyl-1-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydropyridin-6-one (2R)-4-hydroxy-2-propyl-1-[[4-[2…

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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) 3.23 9.86 -49.1 0 7 -1 90 388.451 6 ↓
Hi High (pH 8-9.5) 3.98 9.18 -104.84 0 7 -2 96 387.443 6 ↓
Lo Low (pH 4.5-6) 3.23 9.87 -13.73 1 7 0 92 389.459 6 ↓

Analogs

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Popular Name: 1-(2,4-Dimethoxybenzyl)piperidine-2,4-dione 1-(2,4-Dimethoxybenzyl)piperidin…

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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) 0.68 4.75 -9.94 0 5 0 56 263.293 4 ↓
Hi High (pH 8-9.5) 1.42 3.59 -48.44 0 5 -1 62 262.285 4 ↓

Analogs

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Popular Name: 5-Ethyl-2,4-piperidinedione 5-Ethyl-2,4-piperidinedione

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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) -0.03 1.38 -9.13 1 3 0 46 141.17 1 ↓

Analogs

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Popular Name: 5-Ethyl-2,4-piperidinedione 5-Ethyl-2,4-piperidinedione

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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) -0.03 1.39 -9.15 1 3 0 46 141.17 1 ↓

Analogs

53122844
53122844
40918458
40918458
40918459
40918459

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aS)-1-cyclohexyl-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benz N-[3-[(4aR,8aS)-1-cyclohexyl-4-h…

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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 3200 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3200 0.22 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) 2.45 4.18 -28.14 1 10 0 144 521.641 4 ↓
Hi High (pH 8-9.5) 3.04 3.65 -220.65 0 10 -3 152 519.625 4 ↓
Mid Mid (pH 6-8) 2.45 3.76 -24.08 0 10 0 146 520.633 4 ↓

Analogs

53122844
53122844
40918458
40918458
40918459
40918459

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aR)-1-cyclohexyl-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benz N-[3-[(4aR,8aR)-1-cyclohexyl-4-h…

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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 3200 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 3200 0.22 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) 2.45 4.35 -22.32 1 10 0 144 521.641 4 ↓
Hi High (pH 8-9.5) 3.04 3.86 -219.43 0 10 -3 152 519.625 4 ↓
Mid Mid (pH 6-8) 2.45 3.95 -19.54 0 10 0 146 520.633 4 ↓

Analogs

40918437
40918437

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Popular Name: N-[3-[(4aS,7aR)-4-hydroxy-1-isopentyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-d N-[3-[(4aS,7aR)-4-hydroxy-1-isop…

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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 32 0.32 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 32 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) 1.69 3.38 -29.83 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.74 -217.75 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 2.98 -25.55 0 10 0 146 494.595 6 ↓

Analogs

40918437
40918437

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Popular Name: N-[3-[(4aS,7aR)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aS,7aR)-1-(3,3-dimethylb…

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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 9 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 9 0.33 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 3.16 -27.1 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.12 -218.33 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 2.84 -23.25 0 10 0 146 508.622 6 ↓

Analogs

40918437
40918437

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aS,7aS)-1-(3,3-dimethylb…

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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 24 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 24 0.31 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 3.7 -23.53 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.06 -214.32 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 3.26 -20.6 0 10 0 146 508.622 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aR,7aR)-1-(3,3-dimethylb…

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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 24 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 24 0.31 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 3.92 -28.6 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.15 -216.36 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 3.3 -27.88 1 10 0 144 509.63 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aR,7aS)-1-(3,3-dimethylb…

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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 24 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 24 0.31 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 3.18 -27.43 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.60 3.35 -218.17 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.01 2.81 -24.56 0 10 0 146 508.622 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aR,7aS)-1-(2-cyclopropyl…

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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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.71 -30 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 2.99 -216.68 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 3.29 -25.78 0 10 0 146 492.579 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aS,7aS)-1-(2-cyclopropyl…

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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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.68 -24.32 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 3.06 -215.83 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 3.27 -20.17 0 10 0 146 492.579 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aR,7aR)-1-(2-cyclopropyl…

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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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.59 -23.87 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 2.94 -213.6 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 2.99 -24.17 1 10 0 144 493.587 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-(2-cyclopropylethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin- N-[3-[(4aS,7aR)-1-(2-cyclopropyl…

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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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 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) 1.18 3.06 -27.53 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 3.27 -216.57 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 2.69 -24.48 0 10 0 146 492.579 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 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) 0.42 1.34 -29.76 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.68 -215.23 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 0.94 -25.58 0 10 0 146 452.514 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

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

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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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 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) 0.42 1.49 -28.57 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.72 -213.14 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 1.04 -24.42 0 10 0 146 452.514 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

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

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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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 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) 0.42 1.38 -30.27 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.91 -215.28 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 0.98 -24.38 0 10 0 146 452.514 4 ↓

Analogs

40916119
40916119
40916121
40916121

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,8aR)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-diox N-[3-[(4aS,8aR)-1-(3,3-dimethylb…

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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 33 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 33 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) 2.52 3.81 -27.01 1 10 0 144 523.657 6 ↓
Hi High (pH 8-9.5) 3.10 3.82 -219.7 0 10 -3 152 521.641 6 ↓
Mid Mid (pH 6-8) 2.52 3.32 -26.71 1 10 0 144 523.657 6 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-cyclohexyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1- N-[3-[(4aR,7aS)-1-cyclohexyl-4-h…

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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 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 0.22 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) 1.95 3.08 -26.53 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.25 -219.22 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 2.6 -25.91 1 10 0 144 507.614 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-1-cyclohexyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1- N-[3-[(4aS,7aS)-1-cyclohexyl-4-h…

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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 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 0.22 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) 1.95 3.9 -28.01 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.2 -217.99 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 3.48 -23.65 0 10 0 146 506.606 4 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-cyclohexyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1- N-[3-[(4aS,7aR)-1-cyclohexyl-4-h…

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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 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 0.22 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) 1.95 3.18 -26.9 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.66 -219.76 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 2.8 -23.86 0 10 0 146 506.606 4 ↓

Analogs

53122850
53122850
40916367
40916367

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-(cyclopropylmethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3 N-[3-[(4aS,7aR)-1-(cyclopropylme…

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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 940 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 940 0.26 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) 0.91 2.32 -27.38 1 10 0 144 479.56 5 ↓
Hi High (pH 8-9.5) 1.49 1.97 -217.2 0 10 -3 152 477.544 5 ↓
Mid Mid (pH 6-8) 0.91 1.94 -24.27 0 10 0 146 478.552 5 ↓

Analogs

40915798
40915798
40915800
40915800

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-(cyclobutylmethyl)-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3- N-[3-[(4aS,7aR)-1-(cyclobutylmet…

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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 700 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 700 0.26 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) 1.08 2.84 -27.03 1 10 0 144 493.587 5 ↓
Hi High (pH 8-9.5) 1.67 3.01 -218.43 0 10 -3 152 491.571 5 ↓
Mid Mid (pH 6-8) 1.08 2.29 -28.22 1 10 0 144 493.587 5 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-4-hydroxy-1-isopentyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-d N-[3-[(4aR,7aR)-4-hydroxy-1-isop…

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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 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 60 0.31 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) 1.69 3.4 -23.9 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.76 -215.24 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 3 -19.92 0 10 0 146 494.595 6 ↓

Analogs

40916675
40916675
40916677
40916677

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-4-hydroxy-1-isopentyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-d N-[3-[(4aR,7aS)-4-hydroxy-1-isop…

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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 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 60 0.31 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) 1.69 3.43 -30.46 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.97 -217.48 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 3.03 -24.27 0 10 0 146 494.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aS)-4-hydroxy-1-isopropyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-d N-[3-[(4aS,7aS)-4-hydroxy-1-isop…

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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) 0.71 1.92 -23.05 1 10 0 144 467.549 4 ↓
Hi High (pH 8-9.5) 1.30 1.27 -212.96 0 10 -3 152 465.533 4 ↓
Mid Mid (pH 6-8) 0.71 1.48 -20.1 0 10 0 146 466.541 4 ↓

Analogs

53122849
53122849
53122852
53122852

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-4-hydroxy-1-isopropyl-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-d N-[3-[(4aR,7aS)-4-hydroxy-1-isop…

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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) 0.71 1.92 -29.61 1 10 0 144 467.549 4 ↓
Hi High (pH 8-9.5) 1.30 1.34 -215.03 0 10 -3 152 465.533 4 ↓
Mid Mid (pH 6-8) 0.71 1.52 -23.51 0 10 0 146 466.541 4 ↓

Analogs

40916119
40916119
40916121
40916121

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aR)-4-hydroxy-1-isopentyl-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-benzo N-[3-[(4aR,8aR)-4-hydroxy-1-isop…

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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 39 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 39 0.31 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) 2.20 3.95 -23.24 1 10 0 144 509.63 6 ↓
Hi High (pH 8-9.5) 2.78 3.46 -216.51 0 10 -3 152 507.614 6 ↓
Mid Mid (pH 6-8) 2.20 3.39 -22.8 1 10 0 144 509.63 6 ↓

Analogs

53122849
53122849
53122852
53122852
40917980
40917980
40917981
40917981

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aS)-1-cyclopentyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1 N-[3-[(4aR,7aS)-1-cyclopentyl-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) 1.44 2.46 -26.5 1 10 0 144 493.587 4 ↓
Hi High (pH 8-9.5) 2.02 2.58 -218.97 0 10 -3 152 491.571 4 ↓
Mid Mid (pH 6-8) 1.44 2.15 -22.47 0 10 0 146 492.579 4 ↓

Analogs

40917980
40917980
40917981
40917981

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,7aR)-1-cyclopentyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1 N-[3-[(4aR,7aR)-1-cyclopentyl-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) 1.44 3.28 -28.86 1 10 0 144 493.587 4 ↓
Hi High (pH 8-9.5) 2.02 2.57 -214.98 0 10 -3 152 491.571 4 ↓
Mid Mid (pH 6-8) 1.44 2.79 -26.44 1 10 0 144 493.587 4 ↓

Analogs

40917980
40917980
40917981
40917981

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,7aR)-1-cyclopentyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1 N-[3-[(4aS,7aR)-1-cyclopentyl-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) 1.44 3.19 -29.75 1 10 0 144 493.587 4 ↓
Hi High (pH 8-9.5) 2.02 2.97 -219.7 0 10 -3 152 491.571 4 ↓
Mid Mid (pH 6-8) 1.44 2.8 -23.4 0 10 0 146 492.579 4 ↓

Parameters Provided:

ring.id = 100666
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 = 100666 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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