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) 1.93 6.56 -34.91 1 6 1 70 308.383 6 ↓
Mid Mid (pH 6-8) 1.93 4.7 -12.13 0 6 0 68 307.375 6 ↓

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) 1.93 6.49 -36.96 1 6 1 70 308.383 6 ↓
Mid Mid (pH 6-8) 1.93 4.65 -13.61 0 6 0 68 307.375 6 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[[5-(2-thienyl)-…

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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) 1.29 5.9 -46.48 1 6 0 83 293.348 4 ↓
Hi High (pH 8-9.5) 1.29 3.4 -47.75 0 6 -1 82 292.34 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[[5-(2-thienyl)-…

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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) 1.29 5.9 -45.1 1 6 0 83 293.348 4 ↓
Hi High (pH 8-9.5) 1.29 3.38 -46.75 0 6 -1 82 292.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[[5-(2-thienyl)-1…

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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) 1.63 6.43 -45.8 1 6 0 83 307.375 5 ↓
Hi High (pH 8-9.5) 1.63 3.89 -53.76 0 6 -1 82 306.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[[5-(2-thienyl)-1…

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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) 1.63 6.38 -43.87 1 6 0 83 307.375 5 ↓
Hi High (pH 8-9.5) 1.63 3.85 -45.79 0 6 -1 82 306.367 5 ↓

Parameters Provided:

ring.id = 9505
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 = 9505 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=9505&filter.purchasability=annotated

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