UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4874217
4874217
4874222
4874222

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Popular Name: N-[[(2S)-4-isobutylmorpholin-2-yl]methyl]pyrazine-2-carboxamide N-[[(2S)-4-isobutylmorpholin-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) 0.65 1.16 -8.86 1 6 0 67 278.356 5 ↓
Mid Mid (pH 6-8) 0.65 3.16 -44.06 2 6 1 69 279.364 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-4-isobutylmorpholin-2-yl]methyl]pyrazine-2-carboxamide N-[[(2R)-4-isobutylmorpholin-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) 0.65 0.81 -9.01 1 6 0 67 278.356 5 ↓
Mid Mid (pH 6-8) 0.65 2.97 -44.75 2 6 1 69 279.364 5 ↓

Analogs

4422221
4422221
4506246
4506246
4509059
4509059

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Popular Name: N-[[(2S)-4-isobutylmorpholin-2-yl]methyl]-5-methyl-pyrazine-2-carboxamide N-[[(2S)-4-isobutylmorpholin-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) 0.87 1.46 -8.72 1 6 0 67 292.383 5 ↓
Mid Mid (pH 6-8) 0.87 3.62 -44.48 2 6 1 69 293.391 5 ↓

Analogs

4422221
4422221
4506246
4506246
4509059
4509059

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-4-isobutylmorpholin-2-yl]methyl]-5-methyl-pyrazine-2-carboxamide N-[[(2R)-4-isobutylmorpholin-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) 0.87 1.57 -8.7 1 6 0 67 292.383 5 ↓
Mid Mid (pH 6-8) 0.87 3.66 -44.41 2 6 1 69 293.391 5 ↓

Analogs

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Popular Name: 3-amino-N-[[(2S)-4-isobutylmorpholin-2-yl]methyl]pyrazine-2-carboxamide 3-amino-N-[[(2S)-4-isobutylmorph…

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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) 0.26 0.05 -7.71 3 7 0 93 293.371 5 ↓
Mid Mid (pH 6-8) 0.26 2.11 -42.77 4 7 1 95 294.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(2R)-4-isobutylmorpholin-2-yl]methyl]pyrazine-2-carboxamide 3-amino-N-[[(2R)-4-isobutylmorph…

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) 0.26 -0.06 -7.72 3 7 0 93 293.371 5 ↓
Mid Mid (pH 6-8) 0.26 2.02 -43.21 4 7 1 95 294.379 5 ↓

Parameters Provided:

ring.id = 104880
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 = 104880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=104880&filter.purchasability=annotated

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