UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13593252
13593252
13592861
13592861

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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) 3.58 8.75 -13.38 0 6 0 69 371.433 5 ↓
Mid Mid (pH 6-8) 3.58 11.77 -45.93 1 6 1 70 372.441 5 ↓

Analogs

13593252
13593252
13592861
13592861

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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) 3.96 9.64 -13.17 0 6 0 69 385.46 6 ↓
Mid Mid (pH 6-8) 3.96 12.67 -45.64 1 6 1 70 386.468 6 ↓

Analogs

13593252
13593252
13592861
13592861

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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) 4.32 10.39 -13.11 0 6 0 69 399.487 6 ↓
Mid Mid (pH 6-8) 4.32 13.4 -45.47 1 6 1 70 400.495 6 ↓

Analogs

13593252
13593252
13592861
13592861

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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) 4.46 10.45 -12.98 0 6 0 69 399.487 7 ↓
Mid Mid (pH 6-8) 4.46 13.47 -45.53 1 6 1 70 400.495 7 ↓

Analogs

13593252
13593252
13607340
13607340

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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) 3.38 8.9 -14.3 0 7 0 78 415.486 8 ↓
Mid Mid (pH 6-8) 3.38 11.93 -46.98 1 7 1 79 416.494 8 ↓

Analogs

13718348
13718348
13684334
13684334

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

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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) 2.85 6.22 -8.54 0 5 0 60 313.353 2 ↓
Mid Mid (pH 6-8) 2.85 9.23 -43.24 1 5 1 61 314.361 2 ↓

Parameters Provided:

ring.id = 565160
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 = 565160 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565160&filter.purchasability=annotated

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