UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15023547
15023547
15023553
15023553
33821857
33821857

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Popular Name: (2S,3R)-1-isobutyl-2-isopropyl-1'-(4-methoxyphenyl)-6-nitro-spiro[2,4-dihydroquinoline-3,5'-hexahydr (2S,3R)-1-isobutyl-2-isopropyl-1…

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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) 4.39 7.83 -40.93 0 10 -1 131 493.54 6 ↓

Analogs

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Popular Name: 5,5-bis[2-(4-pyridyl)ethyl]-1-(2,4,6-trimethylphenyl)hexahydropyrimidine-2,4,6-trione 5,5-bis[2-(4-pyridyl)ethyl]-1-(2…

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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) 3.72 8.78 -44.51 0 7 -1 99 455.538 7 ↓
Mid Mid (pH 6-8) 3.86 11.32 -11.97 1 7 0 92 456.546 7 ↓
Lo Low (pH 4.5-6) 3.86 11.78 -43.22 2 7 1 94 457.554 7 ↓

Analogs

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Popular Name: 4-benzoyl-3-hydroxy-1-oxa-7,9-diazaspiro[4.5]dec-3-ene-2,6,8,10-tetrone 4-benzoyl-3-hydroxy-1-oxa-7,9-di…

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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) -0.51 -2.66 -106.87 1 9 -2 148 314.209 2 ↓
Mid Mid (pH 6-8) -1.93 -4.03 -25.47 3 9 0 138 316.225 1 ↓
Mid Mid (pH 6-8) -2.96 -3.55 -11.85 2 9 0 135 316.225 2 ↓

Analogs

32200331
32200331
32200335
32200335
32200340
32200340

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Popular Name: (4aR,5S)-7-amino-5-(3,4-dimethoxyphenyl)-2,4-dioxo-4a,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitril (4aR,5S)-7-amino-5-(3,4-dimethox…

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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) 0.37 -2.8 -17.4 3 9 0 136 342.311 3 ↓

Parameters Provided:

ring.id = 54092
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 = 54092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54092&filter.purchasability=annotated

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