UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31979080
31979080
31979086
31979086
31979084
31979084

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[ethyl-[[(3S)-tetrahydrofuran-3-yl]methyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[ethyl-[[(3S)-tetrahyd…

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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) 1.43 7.02 -52.07 0 5 -1 70 280.344 5 ↓
Lo Low (pH 4.5-6) 1.43 5 -10.28 1 5 0 67 281.352 5 ↓

Analogs

31979080
31979080
31979086
31979086
31979084
31979084

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-[ethyl-[[(3R)-tetrahydrofuran-3-yl]methyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[ethyl-[[(3R)-tetrahyd…

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) 1.43 6.96 -49.4 0 5 -1 70 280.344 5 ↓
Lo Low (pH 4.5-6) 1.43 4.94 -8.79 1 5 0 67 281.352 5 ↓

Analogs

31979080
31979080
31979086
31979086
31979084
31979084

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[ethyl-[[(3S)-tetrahydrofuran-3-yl]methyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[ethyl-[[(3S)-tetrahyd…

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) 1.43 7.33 -50.46 0 5 -1 70 280.344 5 ↓
Lo Low (pH 4.5-6) 1.43 5.43 -11.76 1 5 0 67 281.352 5 ↓

Analogs

31979080
31979080
31979086
31979086
31979084
31979084

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[ethyl-[[(3R)-tetrahydrofuran-3-yl]methyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[ethyl-[[(3R)-tetrahyd…

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) 1.43 7.45 -47.87 0 5 -1 70 280.344 5 ↓
Lo Low (pH 4.5-6) 1.43 5.53 -11.82 1 5 0 67 281.352 5 ↓

Parameters Provided:

ring.id = 581882
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 = 581882 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581882&filter.purchasability=annotated

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