UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13693180
13693180
13693179
13693179

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Popular Name: 9-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 9-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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) 2.87 6.58 -24.56 0 8 0 107 465.483 2 ↓
Lo Low (pH 4.5-6) 2.87 9.64 -68.05 1 8 1 108 466.491 2 ↓

Analogs

13693180
13693180
13693179
13693179

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Popular Name: 9-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 9-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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) 2.87 6.89 -24.42 0 8 0 107 465.483 2 ↓
Lo Low (pH 4.5-6) 2.87 9.65 -67.57 1 8 1 108 466.491 2 ↓

Analogs

13692334
13692334
13692333
13692333

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Popular Name: 4-(6-chloro-2-oxo-chromen-3-yl)-9-[(3R)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxa 4-(6-chloro-2-oxo-chromen-3-yl)-…

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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) 3.53 7.08 -22.76 0 8 0 107 499.928 2 ↓
Lo Low (pH 4.5-6) 3.53 10.15 -67.02 1 8 1 108 500.936 2 ↓

Analogs

13692334
13692334
13692333
13692333

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-chloro-2-oxo-chromen-3-yl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxa 4-(6-chloro-2-oxo-chromen-3-yl)-…

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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) 3.53 7.4 -22.65 0 8 0 107 499.928 2 ↓
Lo Low (pH 4.5-6) 3.53 10.15 -66.49 1 8 1 108 500.936 2 ↓

Analogs

13693180
13693180
13693179
13693179

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Popular Name: 9-[(3R)-1,1-dioxothiolan-3-yl]-4-(8-methoxy-2-oxo-chromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzox 9-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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) 2.88 6.26 -27.91 0 9 0 116 495.509 3 ↓
Lo Low (pH 4.5-6) 2.88 9.34 -71.32 1 9 1 117 496.517 3 ↓

Analogs

13693180
13693180
13693179
13693179

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(3S)-1,1-dioxothiolan-3-yl]-4-(8-methoxy-2-oxo-chromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzox 9-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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) 2.88 6.58 -27.81 0 9 0 116 495.509 3 ↓
Lo Low (pH 4.5-6) 2.88 9.34 -70.88 1 9 1 117 496.517 3 ↓

Analogs

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Popular Name: 9-[(3R)-1,1-dioxothiolan-3-yl]-4-(8-ethoxy-2-oxo-chromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxa 9-[(3R)-1,1-dioxothiolan-3-yl]-4…

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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) 3.26 7.18 -27.87 0 9 0 116 509.536 4 ↓
Lo Low (pH 4.5-6) 3.26 10.27 -71.23 1 9 1 117 510.544 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(3S)-1,1-dioxothiolan-3-yl]-4-(8-ethoxy-2-oxo-chromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxa 9-[(3S)-1,1-dioxothiolan-3-yl]-4…

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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) 3.26 7.5 -27.82 0 9 0 116 509.536 4 ↓
Lo Low (pH 4.5-6) 3.26 10.27 -70.86 1 9 1 117 510.544 4 ↓

Parameters Provided:

ring.id = 564338
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 = 564338 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564338&filter.purchasability=annotated

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