UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-(2-thienyl)ethanol (1R)-2-[[(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) 1.35 2.22 -40.7 3 3 1 40 253.391 4 ↓
Hi High (pH 8-9.5) 1.35 1.3 -2.76 2 3 0 35 252.383 4 ↓
Mid Mid (pH 6-8) 1.35 3.79 -33.1 3 3 1 37 253.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(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) 1.35 2.25 -40.89 3 3 1 40 253.391 4 ↓
Hi High (pH 8-9.5) 1.35 1.27 -3.04 2 3 0 35 252.383 4 ↓
Mid Mid (pH 6-8) 1.35 3.76 -33.41 3 3 1 37 253.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-(2-thienyl)ethanol (1R)-2-[[(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) 1.35 1.8 -41.39 3 3 1 40 253.391 4 ↓
Hi High (pH 8-9.5) 1.35 0.64 -2.94 2 3 0 35 252.383 4 ↓
Mid Mid (pH 6-8) 1.35 3.16 -32.66 3 3 1 37 253.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-(2-thienyl)ethanol (1S)-2-[[(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) 1.35 1.84 -41.15 3 3 1 40 253.391 4 ↓
Hi High (pH 8-9.5) 1.35 0.61 -3.24 2 3 0 35 252.383 4 ↓
Mid Mid (pH 6-8) 1.35 3.13 -33.13 3 3 1 37 253.391 4 ↓

Parameters Provided:

ring.id = 589005
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 = 589005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589005&filter.purchasability=annotated

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