UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38534465
38534465
39396459
39396459
35721629
35721629
35721628
35721628
35721552
35721552

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]cyclohexanecarboxylic (1S,2R)-2-[(9aR)-1,3,4,6,7,8,9,9…

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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) 1.85 8.64 -68.31 1 5 0 65 294.395 2 ↓
Mid Mid (pH 6-8) 1.85 6.4 -53.76 0 5 -1 64 293.387 2 ↓
Lo Low (pH 4.5-6) 1.85 6.65 -41.55 2 5 1 62 295.403 2 ↓

Analogs

38534465
38534465
39396459
39396459
35721629
35721629
35721628
35721628
35721552
35721552

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]cyclohexanecarboxylic (1R,2R)-2-[(9aR)-1,3,4,6,7,8,9,9…

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) 1.85 9.49 -70.7 1 5 0 65 294.395 2 ↓
Mid Mid (pH 6-8) 1.85 7.25 -56.23 0 5 -1 64 293.387 2 ↓
Lo Low (pH 4.5-6) 1.85 6.75 -42.52 2 5 1 62 295.403 2 ↓

Analogs

38534465
38534465
39396459
39396459
35721629
35721629
35721628
35721628
35721552
35721552

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]cyclohexanecarboxylic (1S,2S)-2-[(9aR)-1,3,4,6,7,8,9,9…

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) 1.85 8.86 -69.26 1 5 0 65 294.395 2 ↓
Mid Mid (pH 6-8) 1.85 6.62 -59.77 0 5 -1 64 293.387 2 ↓
Lo Low (pH 4.5-6) 1.85 6.9 -41.64 2 5 1 62 295.403 2 ↓

Analogs

38534465
38534465
39396459
39396459
35721629
35721629
35721628
35721628
35721552
35721552

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]cyclohexanecarboxylic (1R,2S)-2-[(9aR)-1,3,4,6,7,8,9,9…

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) 1.85 8.98 -74.6 1 5 0 65 294.395 2 ↓
Mid Mid (pH 6-8) 1.85 6.74 -60.31 0 5 -1 64 293.387 2 ↓
Lo Low (pH 4.5-6) 1.85 7.19 -43 2 5 1 62 295.403 2 ↓

Parameters Provided:

ring.id = 581179
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 = 581179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581179&filter.purchasability=annotated

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