UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(1,1-dioxothian-4-yl)-2,5-dimethyl-pyrrole-3-carboxylic 1-(1,1-dioxothian-4-yl)-2,5-dime…

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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) 0.65 4.7 -63.18 0 5 -1 79 270.33 2 ↓

Analogs

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Popular Name: 1-(1,1-dioxothian-4-yl)-2,5-dimethyl-pyrrole-3-carbaldehyde 1-(1,1-dioxothian-4-yl)-2,5-dime…

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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) 0.87 3.89 -20.4 0 4 0 56 255.339 2 ↓

Analogs

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Popular Name: 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethyl-pyrrol-3-yl]ethanone 2-chloro-1-[1-(1,1-dioxothian-4-…

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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) 1.21 5.38 -16.85 0 4 0 56 303.811 3 ↓

Analogs

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Popular Name: (2R)-2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2R)-2-chloro-1-[1-(1,1-dioxothi…

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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) 1.57 5.77 -14.91 0 4 0 56 317.838 3 ↓

Analogs

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Popular Name: (2S)-2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethyl-pyrrol-3-yl]propan-1-one (2S)-2-chloro-1-[1-(1,1-dioxothi…

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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) 1.57 6.03 -16.67 0 4 0 56 317.838 3 ↓

Analogs

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Popular Name: 2-amino-1-(1,1-dioxothian-4-yl)-4,5-dimethyl-pyrrole-3-carbonitrile 2-amino-1-(1,1-dioxothian-4-yl)-…

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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) 0.60 3.86 -18.56 2 5 0 89 267.354 1 ↓

Analogs

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Popular Name: 1-(1,1-dioxothian-4-yl)pyrrole-2-carbaldehyde 1-(1,1-dioxothian-4-yl)pyrrole-2…

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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) 0.74 2.97 -17.69 0 4 0 56 227.285 2 ↓

Analogs

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Popular Name: 1-(1,1-dioxothian-4-yl)pyrrole-2-carboxylic 1-(1,1-dioxothian-4-yl)pyrrole-2…

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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) 0.52 3.81 -51.61 0 5 -1 79 242.276 2 ↓

Analogs

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Popular Name: 4-(2,5-dimethylpyrrol-1-yl)thiane 4-(2,5-dimethylpyrrol-1-yl)thiane

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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) 1.15 4.18 -12.85 0 3 0 39 227.329 1 ↓

Analogs

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Popular Name: 4-pyrrol-1-ylthiane 4-pyrrol-1-ylthiane

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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) 0.71 3.51 -13.02 0 3 0 39 199.275 1 ↓

Parameters Provided:

ring.id = 88760
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 = 88760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88760&filter.purchasability=annotated

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