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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2R)-1-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 0.57 2.17 -45.46 3 5 1 58 265.381 5 ↓
Hi High (pH 8-9.5) 0.57 0.91 -9.41 2 5 0 53 264.373 5 ↓
Mid Mid (pH 6-8) 0.57 3.16 -35.92 3 5 1 55 265.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2S)-1-[[(1R,8aR)-1,2,3,5,6,7,8,…

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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) 0.57 2.38 -45.74 3 5 1 58 265.381 5 ↓
Hi High (pH 8-9.5) 0.57 1.07 -8.49 2 5 0 53 264.373 5 ↓
Mid Mid (pH 6-8) 0.57 3.32 -35.45 3 5 1 55 265.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2R)-1-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 0.57 1.86 -47.07 3 5 1 58 265.381 5 ↓
Hi High (pH 8-9.5) 0.57 0.72 -8.85 2 5 0 53 264.373 5 ↓
Mid Mid (pH 6-8) 0.57 2.98 -38.3 3 5 1 55 265.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-pyrazol-1-yl-propan-2-ol (2S)-1-[[(1S,8aR)-1,2,3,5,6,7,8,…

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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) 0.57 2.09 -47.02 3 5 1 58 265.381 5 ↓
Hi High (pH 8-9.5) 0.57 0.89 -8 2 5 0 53 264.373 5 ↓
Mid Mid (pH 6-8) 0.57 3.15 -37.7 3 5 1 55 265.381 5 ↓

Parameters Provided:

ring.id = 588629
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 = 588629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588629&filter.purchasability=annotated

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