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Analogs

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Popular Name: (2S)-1-(cyclopropylmethoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(cyclopropylmethoxy)-3-[[…

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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) 0.85 1.91 -41.4 3 4 1 49 255.382 7 ↓
Hi High (pH 8-9.5) 0.85 0.91 -4.31 2 4 0 45 254.374 7 ↓
Mid Mid (pH 6-8) 0.85 3.42 -34.54 3 4 1 46 255.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(cyclopropylmethoxy)-3-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(cyclopropylmethoxy)-3-[[…

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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) 0.85 1.44 -41.26 3 4 1 49 255.382 7 ↓
Hi High (pH 8-9.5) 0.85 0.28 -4.79 2 4 0 45 254.374 7 ↓
Mid Mid (pH 6-8) 0.85 2.85 -33.39 3 4 1 46 255.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(cyclopropylmethoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(cyclopropylmethoxy)-3-[[…

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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) 0.85 1.5 -41.24 3 4 1 49 255.382 7 ↓
Hi High (pH 8-9.5) 0.85 0.32 -5.09 2 4 0 45 254.374 7 ↓
Mid Mid (pH 6-8) 0.85 2.88 -33.11 3 4 1 46 255.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(cyclopropylmethoxy)-3-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(cyclopropylmethoxy)-3-[[…

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) 0.85 1.71 -41.99 3 4 1 49 255.382 7 ↓
Hi High (pH 8-9.5) 0.85 0.72 -4.23 2 4 0 45 254.374 7 ↓
Mid Mid (pH 6-8) 0.85 3.3 -34.47 3 4 1 46 255.382 7 ↓

Parameters Provided:

ring.id = 588994
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 = 588994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588994&filter.purchasability=annotated

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