UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.47 2.48 -43.73 3 4 1 49 297.444 7 ↓
Hi High (pH 8-9.5) 1.47 1.55 -6.08 2 4 0 45 296.436 7 ↓
Mid Mid (pH 6-8) 1.47 4.04 -36.52 3 4 1 46 297.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.47 2.51 -43.83 3 4 1 49 297.444 7 ↓
Hi High (pH 8-9.5) 1.47 1.52 -6.02 2 4 0 45 296.436 7 ↓
Mid Mid (pH 6-8) 1.47 4.01 -36.49 3 4 1 46 297.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.47 2.06 -44.31 3 4 1 49 297.444 7 ↓
Hi High (pH 8-9.5) 1.47 0.89 -6.66 2 4 0 45 296.436 7 ↓
Mid Mid (pH 6-8) 1.47 3.41 -36.04 3 4 1 46 297.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.47 2.09 -44.28 3 4 1 49 297.444 7 ↓
Hi High (pH 8-9.5) 1.47 0.87 -6.65 2 4 0 45 296.436 7 ↓
Mid Mid (pH 6-8) 1.47 3.38 -36.12 3 4 1 46 297.444 7 ↓

Parameters Provided:

ring.id = 588979
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 = 588979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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