UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7Z)-9-methyl-7-[(1-methylindol-3-yl)methylene]-3-(2-morpholinoethyl)-2,4-dihydrofuro[3,2-g][1,3]ben (7Z)-9-methyl-7-[(1-methylindol-…

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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) 3.32 7.55 -12.11 0 7 0 60 459.546 4 ↓
Mid Mid (pH 6-8) 3.32 9.82 -50.96 1 7 1 61 460.554 4 ↓
Lo Low (pH 4.5-6) 3.32 10.41 -53.82 1 7 1 61 460.554 4 ↓

Analogs

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Popular Name: (7Z)-7-[(1-ethylindol-3-yl)methylene]-9-methyl-3-(2-morpholinoethyl)-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-7-[(1-ethylindol-3-yl)methy…

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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) 3.69 8.46 -11.8 0 7 0 60 473.573 5 ↓
Mid Mid (pH 6-8) 3.69 10.73 -50.75 1 7 1 61 474.581 5 ↓
Lo Low (pH 4.5-6) 3.69 11.33 -53.44 1 7 1 61 474.581 5 ↓

Analogs

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Popular Name: (7Z)-7-[(5-methoxy-1-methyl-indol-3-yl)methylene]-9-methyl-3-(2-morpholinoethyl)-2,4-dihydrofuro[3,2 (7Z)-7-[(5-methoxy-1-methyl-indo…

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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) 3.35 6.85 -14.15 0 8 0 69 489.572 5 ↓
Mid Mid (pH 6-8) 3.35 9.11 -52.96 1 8 1 71 490.58 5 ↓
Lo Low (pH 4.5-6) 3.35 9.71 -55.7 1 8 1 71 490.58 5 ↓

Analogs

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Popular Name: (7Z)-7-[(1-ethyl-5-methoxy-indol-3-yl)methylene]-9-methyl-3-(2-morpholinoethyl)-2,4-dihydrofuro[3,2- (7Z)-7-[(1-ethyl-5-methoxy-indol…

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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) 3.73 7.75 -13.62 0 8 0 69 503.599 6 ↓
Mid Mid (pH 6-8) 3.73 10.02 -52.56 1 8 1 71 504.607 6 ↓
Lo Low (pH 4.5-6) 3.73 10.62 -55.28 1 8 1 71 504.607 6 ↓

Parameters Provided:

ring.id = 551092
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 = 551092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=551092&filter.purchasability=annotated

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