UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 1.51 8.66 -23.42 1 10 0 126 411.407 13 ↓

Analogs

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Popular Name: (2S,5E)-5-ethylidene-N-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)pyran-2 (2S,5E)-5-ethylidene-N-[2-(2-hyd…

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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) 2.47 3.06 -11.1 2 5 0 68 363.376 8 ↓
Hi High (pH 8-9.5) 2.66 1.79 -48.11 1 5 -1 74 362.368 8 ↓

Analogs

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Popular Name: (2R,5E)-5-ethylidene-N-[2-(2-hydroxyethoxy)ethyl]-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)pyran-2 (2R,5E)-5-ethylidene-N-[2-(2-hyd…

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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) 2.47 3.02 -10.13 2 5 0 68 363.376 8 ↓
Hi High (pH 8-9.5) 2.66 1.65 -48.13 1 5 -1 74 362.368 8 ↓

Analogs

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Popular Name: [(2R,3R,4S,5R,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2R,3R,4S,5R,6S)-4,5-diacetoxy-…

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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) 1.61 11.02 -19.62 0 12 0 142 510.492 12 ↓

Analogs

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Popular Name: [(2S,3R,4S,5R,6S)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2S,3R,4S,5R,6S)-4,5-diacetoxy-…

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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) 1.61 11.09 -20.33 0 12 0 142 510.492 12 ↓

Analogs

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Popular Name: [(2R,3R,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2R,3R,4S,5R,6R)-4,5-diacetoxy-…

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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) 1.61 10.87 -19.08 0 12 0 142 510.492 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-[[(3S,4R)-4-vinyl-3,4,6,8-tetrahydropyrano[3,4-c [(2S,3R,4S,5R,6R)-4,5-diacetoxy-…

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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) 1.61 11.34 -19.19 0 12 0 142 510.492 12 ↓

Parameters Provided:

ring.id = 285366
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 = 285366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=285366&filter.purchasability=annotated

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