UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41514738
41514738

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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) 4.61 9.38 -40.5 2 7 1 86 399.467 10 ↓
Mid Mid (pH 6-8) 4.61 10.08 -25.84 1 7 0 89 398.459 10 ↓

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) 6.11 12.05 -39.86 2 7 1 86 455.575 12 ↓
Mid Mid (pH 6-8) 6.11 12.77 -25.82 1 7 0 89 454.567 12 ↓

Analogs

41584231
41584231
41513483
41513483

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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) 5.30 10.02 -43.28 2 7 1 86 413.494 11 ↓
Mid Mid (pH 6-8) 5.30 10.77 -27.75 1 7 0 89 412.486 11 ↓

Analogs

41584088
41584088
41513483
41513483

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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) 6.74 12.42 -42.73 2 7 1 86 455.575 14 ↓
Mid Mid (pH 6-8) 6.74 13.13 -25.72 1 7 0 89 454.567 14 ↓

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) 3.83 6.78 -15.41 1 9 0 104 458.511 14 ↓
Hi High (pH 8-9.5) 3.83 6.01 -49.88 0 9 -1 106 457.503 14 ↓
Mid Mid (pH 6-8) 3.83 7.48 -38.94 2 9 1 105 459.519 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 5.62 10.98 -41.25 2 7 1 86 427.521 12 ↓
Mid Mid (pH 6-8) 5.62 11.57 -25.53 1 7 0 89 426.513 12 ↓

Parameters Provided:

ring.id = 537522
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 = 537522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=537522&filter.purchasability=annotated

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