UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20624154
20624154
20621731
20621731
20591236
20591236

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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) 3.88 9.88 -14.81 0 6 0 69 413.495 7 ↓
Mid Mid (pH 6-8) 3.88 12.73 -52.71 1 6 1 70 414.503 7 ↓

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) 4.26 10.78 -14.64 0 6 0 69 427.522 8 ↓
Mid Mid (pH 6-8) 4.26 13.65 -52.38 1 6 1 70 428.53 8 ↓

Analogs

20624154
20624154
20621731
20621731
20591236
20591236

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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) 4.62 11.52 -14.53 0 6 0 69 441.549 8 ↓
Mid Mid (pH 6-8) 4.62 14.36 -52.14 1 6 1 70 442.557 8 ↓

Analogs

20624154
20624154
20621731
20621731
20591236
20591236

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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) 4.76 11.57 -14.49 0 6 0 69 441.549 9 ↓
Mid Mid (pH 6-8) 4.76 14.46 -52.28 1 6 1 70 442.557 9 ↓

Analogs

20624154
20624154
20621731
20621731
20591236
20591236

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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) 3.68 10.03 -15.81 0 7 0 78 457.548 10 ↓
Mid Mid (pH 6-8) 3.68 12.88 -53.8 1 7 1 79 458.556 10 ↓

Analogs

20624154
20624154
20624951
20624951

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Popular Name: 3-acetyl-9-[2-(2-thienyl)ethyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-acetyl-9-[2-(2-thienyl)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) 3.16 7.33 -10.1 0 5 0 60 355.415 4 ↓
Lo Low (pH 4.5-6) 3.16 10.19 -49.93 1 5 1 61 356.423 4 ↓

Parameters Provided:

ring.id = 565199
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 = 565199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565199&filter.purchasability=annotated

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