UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]tetrahydrofuran-3-ol (3R,4R)-4-[[(1R,8R)-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) -0.18 0.58 -33.3 3 4 1 46 213.301 2 ↓
Hi High (pH 8-9.5) -0.18 -1.94 -3.47 2 4 0 45 212.293 2 ↓
Hi High (pH 8-9.5) -0.18 -1.08 -35.6 3 4 1 49 213.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]tetrahydrofuran-3-ol (3R,4R)-4-[[(1R,8S)-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) -0.18 0.03 -32.4 3 4 1 46 213.301 2 ↓
Hi High (pH 8-9.5) -0.18 -2.55 -3.8 2 4 0 45 212.293 2 ↓
Hi High (pH 8-9.5) -0.18 -1.5 -35.17 3 4 1 49 213.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]tetrahydrofuran-3-ol (3R,4R)-4-[[(1S,8R)-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) -0.18 0.03 -32.11 3 4 1 46 213.301 2 ↓
Hi High (pH 8-9.5) -0.18 -2.53 -4.08 2 4 0 45 212.293 2 ↓
Hi High (pH 8-9.5) -0.18 -1.54 -35.04 3 4 1 49 213.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]tetrahydrofuran-3-ol (3R,4R)-4-[[(1S,8S)-2,3,5,6,7,8-…

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) -0.18 0.41 -33.31 3 4 1 46 213.301 2 ↓
Hi High (pH 8-9.5) -0.18 -2.16 -3.51 2 4 0 45 212.293 2 ↓
Hi High (pH 8-9.5) -0.18 -1.54 -35.65 3 4 1 49 213.301 2 ↓

Parameters Provided:

ring.id = 588943
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 = 588943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588943&filter.purchasability=annotated

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