UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.16 1.99 -45.55 2 4 1 51 245.368 2 ↓
Hi High (pH 8-9.5) 0.16 -0.53 -10.77 1 4 0 49 244.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.16 1.42 -45 2 4 1 51 245.368 2 ↓
Hi High (pH 8-9.5) 0.16 -1.16 -10.65 1 4 0 49 244.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.16 1.36 -45.17 2 4 1 51 245.368 2 ↓
Hi High (pH 8-9.5) 0.16 -1.21 -10.91 1 4 0 49 244.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.16 1.76 -45.53 2 4 1 51 245.368 2 ↓
Hi High (pH 8-9.5) 0.16 -0.81 -10.9 1 4 0 49 244.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-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) -0.76 -0.72 -43.95 3 5 1 71 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 0.65 -82.04 3 5 1 78 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 -3.23 -11.6 2 5 0 70 260.359 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-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) -0.76 -1.29 -43.09 3 5 1 71 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 0.31 -79.94 3 5 1 78 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 -3.86 -11.5 2 5 0 70 260.359 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-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) -0.76 -1.33 -42.88 3 5 1 71 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 0.23 -80.14 3 5 1 78 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 -3.89 -11.84 2 5 0 70 260.359 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(1S,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) -0.76 -0.95 -43.82 3 5 1 71 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 0.26 -82.01 3 5 1 78 261.367 2 ↓
Hi High (pH 8-9.5) -0.76 -3.53 -11.55 2 5 0 70 260.359 2 ↓

Parameters Provided:

ring.id = 588618
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 = 588618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588618&filter.purchasability=annotated

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