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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,4R)-2-(indolin-1-ylmethyl)-4-methyl-cyclohexanone (2S,4R)-2-(indolin-1-ylmethyl)-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) 2.99 9.41 -5.18 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2S,4S)-2-(indolin-1-ylmethyl)-4-methyl-cyclohexanone (2S,4S)-2-(indolin-1-ylmethyl)-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) 2.99 9.29 -8.15 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2R,4R)-2-(indolin-1-ylmethyl)-4-methyl-cyclohexanone (2R,4R)-2-(indolin-1-ylmethyl)-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) 2.99 9.37 -5.03 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2R,4S)-2-(indolin-1-ylmethyl)-4-methyl-cyclohexanone (2R,4S)-2-(indolin-1-ylmethyl)-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) 2.99 9.58 -4.92 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-(indolin-1-ylmethyl)cyclohexanone (2S,4R)-4-ethyl-2-(indolin-1-ylm…

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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) 3.68 10.05 -5.09 0 2 0 20 257.377 3 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-(indolin-1-ylmethyl)cyclohexanone (2S,4S)-4-ethyl-2-(indolin-1-ylm…

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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) 3.68 9.93 -8 0 2 0 20 257.377 3 ↓

Analogs

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Popular Name: (2R,4R)-4-ethyl-2-(indolin-1-ylmethyl)cyclohexanone (2R,4R)-4-ethyl-2-(indolin-1-ylm…

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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) 3.68 10 -7.66 0 2 0 20 257.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-(indolin-1-ylmethyl)cyclohexanone (2R,4S)-4-ethyl-2-(indolin-1-ylm…

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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) 3.68 10.22 -4.84 0 2 0 20 257.377 3 ↓

Analogs

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Popular Name: (2S,4R)-2-(indolin-1-ylmethyl)-4-propyl-cyclohexanone (2S,4R)-2-(indolin-1-ylmethyl)-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) 4.24 10.81 -5.11 0 2 0 20 271.404 4 ↓

Analogs

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Popular Name: (2S,4S)-2-(indolin-1-ylmethyl)-4-propyl-cyclohexanone (2S,4S)-2-(indolin-1-ylmethyl)-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) 4.24 10.69 -8.05 0 2 0 20 271.404 4 ↓

Analogs

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Popular Name: (2R,4R)-2-(indolin-1-ylmethyl)-4-propyl-cyclohexanone (2R,4R)-2-(indolin-1-ylmethyl)-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) 4.24 10.75 -7.73 0 2 0 20 271.404 4 ↓

Analogs

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Popular Name: (2R,4S)-2-(indolin-1-ylmethyl)-4-propyl-cyclohexanone (2R,4S)-2-(indolin-1-ylmethyl)-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) 4.24 10.97 -4.87 0 2 0 20 271.404 4 ↓

Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[(2S)-2-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) 3.32 10.13 -6.43 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.32 10.53 -26.34 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[(2S)-2-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) 3.32 9.99 -7.58 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.32 9.38 -35.5 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[(2S)-2-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) 3.32 9.84 -4.92 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.32 10.15 -27.19 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[(2S)-2-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) 3.32 10.06 -5.05 0 2 0 20 257.377 2 ↓
Lo Low (pH 4.5-6) 3.32 10.38 -27.7 1 2 1 22 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[(2S)-2-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) 4.01 10.77 -6.28 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.01 10.93 -28.57 1 2 1 22 272.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[(2S)-2-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) 4.01 10.64 -7.39 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.01 10.58 -30.78 1 2 1 22 272.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[(2S)-2-methy…

Find On: PubMed — Wikipedia — Google

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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) 4.01 10.56 -7.84 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.01 10.72 -31.13 1 2 1 22 272.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[(2S)-2-methylindolin-1-yl]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[(2S)-2-methy…

Find On: PubMed — Wikipedia — Google

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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) 4.01 10.7 -4.94 0 2 0 20 271.404 3 ↓
Lo Low (pH 4.5-6) 4.01 10.92 -25.88 1 2 1 22 272.412 3 ↓

Parameters Provided:

ring.id = 115091
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 = 115091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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