UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[[(2S)-tetrahydropyran-2-yl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[[(2S)-tetrahydropyran…

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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) 1.52 5.28 -30.68 2 3 1 26 225.356 3 ↓
Hi High (pH 8-9.5) 1.52 2.8 -1.56 1 3 0 24 224.348 3 ↓
Hi High (pH 8-9.5) 1.52 3.74 -36.07 2 3 1 29 225.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[[(2R)-tetrahydropyran-2-yl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[[(2R)-tetrahydropyran…

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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) 1.52 5.26 -31.43 2 3 1 26 225.356 3 ↓
Hi High (pH 8-9.5) 1.52 3.76 -36.18 2 3 1 29 225.356 3 ↓
Hi High (pH 8-9.5) 1.52 2.77 -2.26 1 3 0 24 224.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[[(2S)-tetrahydropyran-2-yl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[[(2S)-tetrahydropyran…

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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) 1.52 4.66 -30.09 2 3 1 26 225.356 3 ↓
Hi High (pH 8-9.5) 1.52 2.13 -1.8 1 3 0 24 224.348 3 ↓
Hi High (pH 8-9.5) 1.52 3.31 -36.95 2 3 1 29 225.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[[(2R)-tetrahydropyran-2-yl]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[[(2R)-tetrahydropyran…

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) 1.52 4.63 -31.2 2 3 1 26 225.356 3 ↓
Hi High (pH 8-9.5) 1.52 3.35 -36.11 2 3 1 29 225.356 3 ↓
Hi High (pH 8-9.5) 1.52 2.12 -2.48 1 3 0 24 224.348 3 ↓

Parameters Provided:

ring.id = 588961
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 = 588961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588961&filter.purchasability=annotated

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