UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-[[(2R)-oxiran-2-yl]methyl]piperazine 1-[(1R)-1-methylpropyl]-4-[[(2R)…

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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) 1.28 3.13 -32.01 1 3 1 20 199.318 4 ↓
Hi High (pH 8-9.5) 1.28 1.19 -3.72 0 3 0 19 198.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[[(2R)-oxiran-2-yl]methyl]piperazine 1-[(1S)-1-methylpropyl]-4-[[(2R)…

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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) 1.28 3.08 -33.84 1 3 1 20 199.318 4 ↓
Hi High (pH 8-9.5) 1.28 1.17 -3.94 0 3 0 19 198.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-methylpropyl]-4-[[(2S)-oxiran-2-yl]methyl]piperazine 1-[(1R)-1-methylpropyl]-4-[[(2S)…

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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) 1.28 3.12 -31.63 1 3 1 20 199.318 4 ↓
Hi High (pH 8-9.5) 1.28 1.21 -3.72 0 3 0 19 198.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[[(2S)-oxiran-2-yl]methyl]piperazine 1-[(1S)-1-methylpropyl]-4-[[(2S)…

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) 1.28 3.08 -33.8 1 3 1 20 199.318 4 ↓
Hi High (pH 8-9.5) 1.28 1.19 -3.99 0 3 0 19 198.31 4 ↓

Analogs

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Popular Name: 1-isobutyl-4-[[(2R)-oxiran-2-yl]methyl]piperazine 1-isobutyl-4-[[(2R)-oxiran-2-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) 1.19 3.46 -33.93 1 3 1 20 199.318 4 ↓
Hi High (pH 8-9.5) 1.19 1.5 -3.79 0 3 0 19 198.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-4-[[(2S)-oxiran-2-yl]methyl]piperazine 1-isobutyl-4-[[(2S)-oxiran-2-yl]…

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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) 1.19 3.46 -33.57 1 3 1 20 199.318 4 ↓
Hi High (pH 8-9.5) 1.19 1.49 -3.72 0 3 0 19 198.31 4 ↓

Analogs

36171008
36171008
36171009
36171009
39113746
39113746
39113747
39113747

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Popular Name: 1-tert-butyl-4-[[(2R)-oxiran-2-yl]methyl]piperazine 1-tert-butyl-4-[[(2R)-oxiran-2-y…

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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) 1.25 2.76 -30.9 1 3 1 20 199.318 3 ↓
Hi High (pH 8-9.5) 1.25 0.63 -3.86 0 3 0 19 198.31 3 ↓

Analogs

36171008
36171008
36171009
36171009
39113746
39113746
39113747
39113747

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[[(2S)-oxiran-2-yl]methyl]piperazine 1-tert-butyl-4-[[(2S)-oxiran-2-y…

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) 1.25 2.76 -30.68 1 3 1 20 199.318 3 ↓
Hi High (pH 8-9.5) 1.25 0.63 -3.9 0 3 0 19 198.31 3 ↓

Parameters Provided:

ring.id = 391991
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 = 391991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=391991&filter.purchasability=annotated

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