UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35721628
35721628
35721629
35721629
35721616
35721616
35721617
35721617
35721618
35721618

Draw Identity 99% 90% 80% 70%

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

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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) 1.34 8.03 -67.11 1 5 0 65 280.368 2 ↓
Mid Mid (pH 6-8) 1.34 5.9 -53.82 0 5 -1 64 279.36 2 ↓
Lo Low (pH 4.5-6) 1.34 6.05 -40.55 2 5 1 62 281.376 2 ↓

Analogs

35721628
35721628
35721629
35721629
35721616
35721616
35721617
35721617
35721618
35721618

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexanecarboxylic (1R,2R)-2-[(8aR)-3,4,6,7,8,8a-he…

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) 1.34 8.88 -69.34 1 5 0 65 280.368 2 ↓
Mid Mid (pH 6-8) 1.34 6.74 -56.15 0 5 -1 64 279.36 2 ↓
Lo Low (pH 4.5-6) 1.34 6.14 -41.47 2 5 1 62 281.376 2 ↓

Analogs

35721628
35721628
35721629
35721629
35721616
35721616
35721617
35721617
35721618
35721618

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclohexanecarboxylic (1S,2S)-2-[(8aR)-3,4,6,7,8,8a-he…

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) 1.34 8.8 -76.85 1 5 0 65 280.368 2 ↓
Mid Mid (pH 6-8) 1.34 6.19 -58.71 0 5 -1 64 279.36 2 ↓
Lo Low (pH 4.5-6) 1.34 6.83 -43.67 2 5 1 62 281.376 2 ↓

Analogs

35721628
35721628
35721629
35721629
35721616
35721616
35721617
35721617
35721618
35721618

Draw Identity 99% 90% 80% 70%

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

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) 1.34 8.42 -76.63 1 5 0 65 280.368 2 ↓
Mid Mid (pH 6-8) 1.34 6.25 -59.17 0 5 -1 64 279.36 2 ↓
Lo Low (pH 4.5-6) 1.34 6.59 -43.44 2 5 1 62 281.376 2 ↓

Parameters Provided:

ring.id = 581164
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 = 581164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581164&filter.purchasability=annotated

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