UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13607340
13607340
13593252
13593252

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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) 4.09 9.42 -13.56 0 6 0 69 385.46 5 ↓
Mid Mid (pH 6-8) 4.09 12.23 -46.29 1 6 1 70 386.468 5 ↓

Analogs

13607340
13607340
13593252
13593252

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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) 4.46 10.36 -13.37 0 6 0 69 399.487 6 ↓
Mid Mid (pH 6-8) 4.46 13.13 -45.97 1 6 1 70 400.495 6 ↓

Analogs

13607340
13607340
13593252
13593252

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Popular Name: isopropyl isopropyl

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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) 4.83 11.06 -13.21 0 6 0 69 413.514 6 ↓
Mid Mid (pH 6-8) 4.83 13.86 -45.76 1 6 1 70 414.522 6 ↓

Analogs

13607340
13607340
13593252
13593252

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Popular Name: propyl propyl

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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) 4.97 11.16 -13.16 0 6 0 69 413.514 7 ↓
Mid Mid (pH 6-8) 4.97 13.94 -45.78 1 6 1 70 414.522 7 ↓

Analogs

13607340
13607340
13593252
13593252

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.88 9.58 -14.49 0 7 0 78 429.513 8 ↓
Mid Mid (pH 6-8) 3.88 12.38 -47.3 1 7 1 79 430.521 8 ↓

Analogs

13718348
13718348

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Popular Name: 3-acetyl-9-cyclohexyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-cyclohexyl-8,10-dihyd…

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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) 3.36 6.69 -8.54 0 5 0 60 327.38 2 ↓
Mid Mid (pH 6-8) 3.36 9.68 -43.51 1 5 1 61 328.388 2 ↓

Parameters Provided:

ring.id = 565161
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 = 565161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565161&filter.purchasability=annotated

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