UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,4R,5S,6R)-6-[(1,3,5-trimethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6R)-6-[(1,3,5-trimethy…

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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) 1.18 6.41 -49.89 1 6 -1 87 288.327 3 ↓
Lo Low (pH 4.5-6) 1.18 4.69 -17.52 2 6 0 84 289.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-[(1,3,5-trimethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylic (1S,4R,5S,6S)-6-[(1,3,5-trimethy…

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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) 1.18 6.19 -45.24 1 6 -1 87 288.327 3 ↓
Lo Low (pH 4.5-6) 1.18 4.24 -13.35 2 6 0 84 289.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-N5-(1-methylpyrazol-4-yl)-N6,N6-dipropyl-bicyclo[2.2.1]hept-2-ene-5,6-dicarboxamide (1S,4R,5S,6R)-N5-(1-methylpyrazo…

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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) 2.60 8.77 -21.29 1 6 0 67 344.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-N5-(1-methylpyrazol-4-yl)-N6,N6-dipropyl-bicyclo[2.2.1]hept-2-ene-5,6-dicarboxamide (1S,4R,5S,6S)-N5-(1-methylpyrazo…

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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) 2.60 7.95 -12.82 1 6 0 67 344.459 7 ↓

Parameters Provided:

ring.id = 66327
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 = 66327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66327&filter.purchasability=annotated

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