UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 0.13 2.91 -20.9 0 8 0 87 347.437 4 ↓

Analogs

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Popular Name: 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]ethanone 2-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) 0.15 -0.05 -19.04 1 7 0 81 347.481 5 ↓
Mid Mid (pH 6-8) 0.15 2.15 -55.09 2 7 1 82 348.489 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]ethanone 2-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) 0.15 -0.07 -18.73 1 7 0 81 347.481 5 ↓
Mid Mid (pH 6-8) 0.15 2.15 -52.24 2 7 1 82 348.489 5 ↓

Analogs

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Popular Name: 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]ethanone 2-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) -1.19 -1.84 -22.04 1 8 0 90 349.453 7 ↓
Lo Low (pH 4.5-6) -1.19 0.43 -56.05 2 8 1 92 350.461 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]ethanone 2-(1,1-dioxo-1,2-thiazolidin-2-y…

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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) -1.19 -1.78 -22.62 1 8 0 90 349.453 7 ↓
Lo Low (pH 4.5-6) -1.19 0.46 -59.01 2 8 1 92 350.461 7 ↓

Parameters Provided:

ring.id = 433461
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 = 433461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=433461&filter.purchasability=annotated

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