UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2S)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]cyclopentanol (1S,2S)-2-[[[(3R)-1,1-dioxothiol…

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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) 0.50 1.18 -52.02 2 4 1 59 248.368 3 ↓
Mid Mid (pH 6-8) 0.50 -0.95 -10.89 1 4 0 58 247.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]cyclopentanol (1S,2R)-2-[[[(3R)-1,1-dioxothiol…

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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) 0.50 1.01 -54.51 2 4 1 59 248.368 3 ↓
Mid Mid (pH 6-8) 0.50 -1.11 -11.67 1 4 0 58 247.36 3 ↓

Analogs

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Popular Name: (3R,4S)-4-[[(1S)-1-cyclopentylethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(1S)-1-cyclopentylet…

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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) 0.82 0.28 -50.14 3 4 1 71 248.368 3 ↓
Mid Mid (pH 6-8) 0.82 -0.74 -10.78 2 4 0 66 247.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[[(1R)-1-cyclopentylethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(1R)-1-cyclopentylet…

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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) 0.82 0.42 -49.93 3 4 1 71 248.368 3 ↓
Mid Mid (pH 6-8) 0.82 -0.57 -10.64 2 4 0 66 247.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(1S)-1-cyclopentylethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[[(1S)-1-cyclopentylet…

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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) 0.82 -0.15 -53.86 3 4 1 71 248.368 3 ↓
Mid Mid (pH 6-8) 0.82 -1.18 -12.14 2 4 0 66 247.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[[(1R)-1-cyclopentylethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[[(1R)-1-cyclopentylet…

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) 0.82 -0.55 -53.96 3 4 1 71 248.368 3 ↓
Mid Mid (pH 6-8) 0.82 -1.27 -12.32 2 4 0 66 247.36 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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iocnl1 = google_adsense
iosrcn = adwords
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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 = 5173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5173&filter.purchasability=annotated

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