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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3R)-1,1-dioxothian-3-yl]-1-ethyl-piperidin-3-amine (3S)-N-[(3R)-1,1-dioxothian-3-yl…

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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 2.53 -42.2 2 4 1 51 261.411 3 ↓
Lo Low (pH 4.5-6) 0.68 3.59 -127.32 3 4 2 55 262.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(3R)-1,1-dioxothian-3-yl]-1-ethyl-piperidin-3-amine (3R)-N-[(3R)-1,1-dioxothian-3-yl…

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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 2.55 -43.58 2 4 1 51 261.411 3 ↓
Lo Low (pH 4.5-6) 0.68 3.54 -128.82 3 4 2 55 262.419 3 ↓

Analogs

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Popular Name: (3S)-N-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,1-dimethyl-piperidin-3-amine (3S)-N-[(3S)-3-(aminomethyl)-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) -0.57 0.66 -110.85 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.57 -2.15 -8.5 2 5 0 67 289.445 3 ↓
Hi High (pH 8-9.5) -0.57 -1.81 -51.37 3 5 1 68 290.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(3S)-3-(aminomethyl)-1,1-dioxo-thian-3-yl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[(3S)-3-(aminomethyl)-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) -0.57 0.69 -102.89 4 5 2 69 291.461 3 ↓
Hi High (pH 8-9.5) -0.57 -2.5 -9.02 2 5 0 67 289.445 3 ↓
Hi High (pH 8-9.5) -0.57 -1.65 -46.32 3 5 1 68 290.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(3R)-1,1-dioxothian-3-yl]-N-ethyl-piperidin-3-amine (3R)-N-[(3R)-1,1-dioxothian-3-yl…

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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) 0.33 -0.58 -9.96 1 4 0 49 260.403 3 ↓
Mid Mid (pH 6-8) 0.33 0.9 -50.16 2 4 1 54 261.411 3 ↓
Lo Low (pH 4.5-6) 0.33 1.46 -45.47 2 4 1 51 261.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3R)-1,1-dioxothian-3-yl]-N-ethyl-piperidin-3-amine (3S)-N-[(3R)-1,1-dioxothian-3-yl…

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) 0.33 -0.42 -10.32 1 4 0 49 260.403 3 ↓
Mid Mid (pH 6-8) 0.33 0.79 -49.64 2 4 1 54 261.411 3 ↓
Lo Low (pH 4.5-6) 0.33 1.46 -45.85 2 4 1 51 261.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(3R)-1,1-dioxothian-3-yl]-N-propyl-piperidin-3-amine (3R)-N-[(3R)-1,1-dioxothian-3-yl…

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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 0.16 -9.89 1 4 0 49 274.43 4 ↓
Mid Mid (pH 6-8) 0.84 1.64 -49.85 2 4 1 54 275.438 4 ↓
Lo Low (pH 4.5-6) 0.84 2.19 -46.12 2 4 1 51 275.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3R)-1,1-dioxothian-3-yl]-N-propyl-piperidin-3-amine (3S)-N-[(3R)-1,1-dioxothian-3-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 0.31 -10.16 1 4 0 49 274.43 4 ↓
Mid Mid (pH 6-8) 0.84 1.54 -50.13 2 4 1 54 275.438 4 ↓
Lo Low (pH 4.5-6) 0.84 3.51 -129.15 3 4 2 55 276.446 4 ↓

Parameters Provided:

ring.id = 287234
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 = 287234 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287234&filter.purchasability=annotated

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