UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aR)-1-(2,6-dimethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(2,6-dimethylpyri…

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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 9.55 -60.42 2 5 1 72 276.36 2 ↓
Hi High (pH 8-9.5) 1.34 8.98 -51.41 0 5 -1 69 274.344 2 ↓
Mid Mid (pH 6-8) 1.34 9.16 -38.86 1 5 0 70 275.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(2,6-dimethylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(2,6-dimethylpyri…

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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 9.24 -52.67 2 5 1 72 276.36 2 ↓
Hi High (pH 8-9.5) 1.34 9.28 -51.2 0 5 -1 69 274.344 2 ↓
Mid Mid (pH 6-8) 1.34 8.85 -32.46 1 5 0 70 275.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aR)-1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(2-methylpyrimidi…

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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) 0.90 8.98 -65.85 2 5 1 72 262.333 2 ↓
Hi High (pH 8-9.5) 0.90 8.36 -50.09 0 5 -1 69 260.317 2 ↓
Mid Mid (pH 6-8) 0.90 8.55 -39.12 1 5 0 70 261.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(2-methylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(2-methylpyrimidi…

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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) 0.90 8.68 -56.58 2 5 1 72 262.333 2 ↓
Hi High (pH 8-9.5) 0.90 8.66 -49.88 0 5 -1 69 260.317 2 ↓
Mid Mid (pH 6-8) 0.90 8.25 -32.22 1 5 0 70 261.325 2 ↓

Parameters Provided:

ring.id = 176022
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 = 176022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=176022&filter.purchasability=annotated

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