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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-methyl-cyclohexanone (2S,4R)-2-(6,7-dihydro-4H-thieno…

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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) 2.57 9.84 -36.61 1 2 1 22 264.414 2 ↓
Mid Mid (pH 6-8) 2.57 8.11 -6.45 0 2 0 20 263.406 2 ↓

Analogs

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Popular Name: (2S,4S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-methyl-cyclohexanone (2S,4S)-2-(6,7-dihydro-4H-thieno…

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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) 2.57 9.43 -43.71 1 2 1 22 264.414 2 ↓
Mid Mid (pH 6-8) 2.57 7.4 -8.29 0 2 0 20 263.406 2 ↓

Analogs

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Popular Name: (2R,4R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-methyl-cyclohexanone (2R,4R)-2-(6,7-dihydro-4H-thieno…

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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) 2.57 9.43 -39.86 1 2 1 22 264.414 2 ↓
Mid Mid (pH 6-8) 2.57 7.53 -5.09 0 2 0 20 263.406 2 ↓

Analogs

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Popular Name: (2R,4S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-methyl-cyclohexanone (2R,4S)-2-(6,7-dihydro-4H-thieno…

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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) 2.57 9.65 -40.23 1 2 1 22 264.414 2 ↓
Mid Mid (pH 6-8) 2.57 7.73 -5.16 0 2 0 20 263.406 2 ↓

Analogs

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Popular Name: (2S,4R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-ethyl-cyclohexanone (2S,4R)-2-(6,7-dihydro-4H-thieno…

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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) 3.25 10.47 -36.99 1 2 1 22 278.441 3 ↓
Mid Mid (pH 6-8) 3.25 8.75 -6.38 0 2 0 20 277.433 3 ↓

Analogs

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Popular Name: (2S,4S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-ethyl-cyclohexanone (2S,4S)-2-(6,7-dihydro-4H-thieno…

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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) 3.25 10.07 -44.06 1 2 1 22 278.441 3 ↓
Mid Mid (pH 6-8) 3.25 8.04 -8.15 0 2 0 20 277.433 3 ↓

Analogs

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Popular Name: (2R,4R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-ethyl-cyclohexanone (2R,4R)-2-(6,7-dihydro-4H-thieno…

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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) 3.25 10.11 -42.76 1 2 1 22 278.441 3 ↓
Mid Mid (pH 6-8) 3.25 8.08 -7.45 0 2 0 20 277.433 3 ↓

Analogs

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Popular Name: (2R,4S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-ethyl-cyclohexanone (2R,4S)-2-(6,7-dihydro-4H-thieno…

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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) 3.25 10.29 -40.65 1 2 1 22 278.441 3 ↓
Mid Mid (pH 6-8) 3.25 8.37 -5.05 0 2 0 20 277.433 3 ↓

Analogs

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Popular Name: (2S,4R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-propyl-cyclohexanone (2S,4R)-2-(6,7-dihydro-4H-thieno…

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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) 3.81 11.23 -37.17 1 2 1 22 292.468 4 ↓
Mid Mid (pH 6-8) 3.81 9.51 -6.43 0 2 0 20 291.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-propyl-cyclohexanone (2S,4S)-2-(6,7-dihydro-4H-thieno…

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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) 3.81 10.83 -44.48 1 2 1 22 292.468 4 ↓
Mid Mid (pH 6-8) 3.81 8.79 -8.21 0 2 0 20 291.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-propyl-cyclohexanone (2R,4R)-2-(6,7-dihydro-4H-thieno…

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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) 3.81 10.86 -43.17 1 2 1 22 292.468 4 ↓
Mid Mid (pH 6-8) 3.81 8.84 -7.46 0 2 0 20 291.46 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-propyl-cyclohexanone (2R,4S)-2-(6,7-dihydro-4H-thieno…

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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) 3.81 11.04 -40.9 1 2 1 22 292.468 4 ↓
Mid Mid (pH 6-8) 3.81 9.12 -5.15 0 2 0 20 291.46 4 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexanone (2S,4R)-4-tert-butyl-2-(6,7-dihy…

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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) 3.90 11.23 -37.68 1 2 1 22 306.495 3 ↓
Mid Mid (pH 6-8) 3.90 9.51 -6.27 0 2 0 20 305.487 3 ↓

Analogs

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Popular Name: (2S,4S)-4-tert-butyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexanone (2S,4S)-4-tert-butyl-2-(6,7-dihy…

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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) 3.90 10.84 -44.87 1 2 1 22 306.495 3 ↓
Mid Mid (pH 6-8) 3.90 8.81 -7.99 0 2 0 20 305.487 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexanone (2R,4R)-4-tert-butyl-2-(6,7-dihy…

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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) 3.90 10.87 -43.64 1 2 1 22 306.495 3 ↓
Mid Mid (pH 6-8) 3.90 8.85 -7.28 0 2 0 20 305.487 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexanone (2R,4S)-4-tert-butyl-2-(6,7-dihy…

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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) 3.90 11.04 -41.5 1 2 1 22 306.495 3 ↓
Mid Mid (pH 6-8) 3.90 9.12 -4.98 0 2 0 20 305.487 3 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[(4S)-4-meth…

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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) 3.13 10.24 -35.46 1 2 1 22 278.441 2 ↓
Mid Mid (pH 6-8) 3.13 8.63 -6.72 0 2 0 20 277.433 2 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[(4S)-4-meth…

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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) 3.13 9.86 -39.62 1 2 1 22 278.441 2 ↓
Mid Mid (pH 6-8) 3.13 7.91 -7.32 0 2 0 20 277.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[(4S)-4-meth…

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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) 3.13 9.85 -37.82 1 2 1 22 278.441 2 ↓
Mid Mid (pH 6-8) 3.13 8.03 -5.52 0 2 0 20 277.433 2 ↓

Analogs

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Popular Name: (2R,4S)-4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[(4S)-4-meth…

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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) 3.13 10.08 -38.35 1 2 1 22 278.441 2 ↓
Mid Mid (pH 6-8) 3.13 8.24 -5.72 0 2 0 20 277.433 2 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[(4S)-4-methy…

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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) 3.81 10.88 -35.79 1 2 1 22 292.468 3 ↓
Mid Mid (pH 6-8) 3.81 9.27 -6.75 0 2 0 20 291.46 3 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[(4S)-4-methy…

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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) 3.81 10.5 -39.99 1 2 1 22 292.468 3 ↓
Mid Mid (pH 6-8) 3.81 8.55 -7.22 0 2 0 20 291.46 3 ↓

Analogs

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Popular Name: (2R,4R)-4-ethyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[(4S)-4-methy…

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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) 3.81 10.35 -38.62 1 2 1 22 292.468 3 ↓
Mid Mid (pH 6-8) 3.81 8.32 -6.85 0 2 0 20 291.46 3 ↓

Analogs

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Popular Name: (2R,4S)-4-ethyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[(4S)-4-methy…

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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) 3.81 10.72 -38.73 1 2 1 22 292.468 3 ↓
Mid Mid (pH 6-8) 3.81 8.88 -5.56 0 2 0 20 291.46 3 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[(4S)-4-methyl-6,7-di…

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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) 4.37 11.63 -36.01 1 2 1 22 306.495 4 ↓
Mid Mid (pH 6-8) 4.37 10.02 -6.67 0 2 0 20 305.487 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[(4S)-4-methyl-6,7-di…

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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) 4.37 11.25 -40.45 1 2 1 22 306.495 4 ↓
Mid Mid (pH 6-8) 4.37 9.3 -7.25 0 2 0 20 305.487 4 ↓

Analogs

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Popular Name: (2R,4R)-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[(4S)-4-methyl-6,7-di…

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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) 4.37 11.1 -39.02 1 2 1 22 306.495 4 ↓
Mid Mid (pH 6-8) 4.37 9.07 -6.85 0 2 0 20 305.487 4 ↓

Analogs

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Popular Name: (2R,4S)-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[(4S)-4-methyl-6,7-di…

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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) 4.37 11.47 -39.08 1 2 1 22 306.495 4 ↓
Mid Mid (pH 6-8) 4.37 9.63 -5.61 0 2 0 20 305.487 4 ↓

Parameters Provided:

ring.id = 115360
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 = 115360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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