UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13592861
13592861
13628964
13628964

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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) 4.50 11.57 -14.98 0 6 0 69 421.493 8 ↓
Mid Mid (pH 6-8) 4.50 14.4 -52.16 1 6 1 70 422.501 8 ↓

Analogs

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) 4.88 12.46 -14.77 0 6 0 69 435.52 9 ↓
Mid Mid (pH 6-8) 4.88 15.32 -51.83 1 6 1 70 436.528 9 ↓

Analogs

13592861
13592861
13628964
13628964
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) 5.24 13.2 -14.76 0 6 0 69 449.547 9 ↓
Mid Mid (pH 6-8) 5.24 16.03 -51.64 1 6 1 70 450.555 9 ↓

Analogs

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) 5.38 13.27 -14.62 0 6 0 69 449.547 10 ↓
Mid Mid (pH 6-8) 5.38 16.12 -51.71 1 6 1 70 450.555 10 ↓

Analogs

13592861
13592861
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) 4.30 11.72 -15.92 0 7 0 78 465.546 11 ↓
Mid Mid (pH 6-8) 4.30 14.56 -53.22 1 7 1 79 466.554 11 ↓

Analogs

13735207
13735207
13724841
13724841

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

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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) 3.77 9.02 -10.33 0 5 0 60 363.413 5 ↓
Mid Mid (pH 6-8) 3.77 11.82 -49.73 1 5 1 61 364.421 5 ↓

Parameters Provided:

ring.id = 565128
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 = 565128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565128&filter.purchasability=annotated

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