UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 1.77 7.75 -18.38 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 8.79 -23.61 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 10.21 -62.37 2 8 1 97 452.462 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.77 6.64 -20.85 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 6.38 -21.92 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 8.43 -67.66 2 8 1 97 452.462 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.77 7.76 -21.41 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 8.79 -27.51 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 10.21 -67.2 2 8 1 97 452.462 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.77 6.65 -24.43 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 6.31 -25.72 1 8 0 96 451.454 5 ↓
Mid Mid (pH 6-8) 1.77 8.35 -73.47 2 8 1 97 452.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 1.31 8.08 -26.89 1 9 0 109 437.452 5 ↓
Mid Mid (pH 6-8) 1.31 7.56 -21.31 1 9 0 109 437.452 5 ↓
Mid Mid (pH 6-8) 1.31 8.64 -56.48 2 9 1 110 438.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 0.92 6.7 -27.1 1 10 0 118 453.451 6 ↓
Mid Mid (pH 6-8) 0.92 6.18 -21.62 1 10 0 118 453.451 6 ↓
Mid Mid (pH 6-8) 0.92 7.26 -57.84 2 10 1 120 454.459 6 ↓

Parameters Provided:

ring.id = 62578
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 = 62578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62578&filter.purchasability=annotated

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