UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13628086
13628086
13628089
13628089

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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) 1.70 4.62 -23.33 0 8 0 103 421.471 5 ↓
Lo Low (pH 4.5-6) 1.70 7.7 -69.84 1 8 1 104 422.479 5 ↓

Analogs

13628086
13628086
13628089
13628089

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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) 1.70 4.94 -23.12 0 8 0 103 421.471 5 ↓
Lo Low (pH 4.5-6) 1.70 7.72 -68.52 1 8 1 104 422.479 5 ↓

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) 2.08 5.81 -24.53 0 8 0 103 435.498 6 ↓
Lo Low (pH 4.5-6) 2.08 8.62 -69.45 1 8 1 104 436.506 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) 2.08 5.84 -22.88 0 8 0 103 435.498 6 ↓
Lo Low (pH 4.5-6) 2.08 8.64 -68.26 1 8 1 104 436.506 6 ↓

Analogs

13628086
13628086
13628089
13628089

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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) 2.44 6.26 -23.03 0 8 0 103 449.525 6 ↓
Lo Low (pH 4.5-6) 2.44 9.33 -69.25 1 8 1 104 450.533 6 ↓

Analogs

13628086
13628086
13628089
13628089

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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) 2.44 6.58 -22.84 0 8 0 103 449.525 6 ↓
Lo Low (pH 4.5-6) 2.44 9.34 -67.94 1 8 1 104 450.533 6 ↓

Analogs

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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) 2.58 6.61 -24.48 0 8 0 103 449.525 7 ↓
Lo Low (pH 4.5-6) 2.58 9.43 -69.39 1 8 1 104 450.533 7 ↓

Analogs

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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) 2.58 6.65 -22.65 0 8 0 103 449.525 7 ↓
Lo Low (pH 4.5-6) 2.58 9.44 -68.09 1 8 1 104 450.533 7 ↓

Analogs

13628089
13628089
13628086
13628086

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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) 1.50 4.78 -24.2 0 9 0 112 465.524 8 ↓
Lo Low (pH 4.5-6) 1.50 7.85 -70.94 1 9 1 114 466.532 8 ↓

Analogs

13628089
13628089
13628086
13628086

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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) 1.50 5.09 -24.04 0 9 0 112 465.524 8 ↓
Lo Low (pH 4.5-6) 1.50 7.87 -69.55 1 9 1 114 466.532 8 ↓

Analogs

13692477
13692477
13692478
13692478

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Popular Name: 3-acetyl-9-[(3R)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[(3R)-1,1-dioxothiola…

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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) 0.97 2.04 -19.04 0 7 0 94 363.391 2 ↓
Lo Low (pH 4.5-6) 0.97 5.12 -67.22 1 7 1 95 364.399 2 ↓

Analogs

13692477
13692477
13692478
13692478

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Popular Name: 3-acetyl-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[(3S)-1,1-dioxothiola…

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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) 0.97 2.36 -19.01 0 7 0 94 363.391 2 ↓
Lo Low (pH 4.5-6) 0.97 5.14 -66.41 1 7 1 95 364.399 2 ↓

Parameters Provided:

ring.id = 565165
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 = 565165 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565165&filter.purchasability=annotated

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