UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7Z)-9-methyl-7-[(1-methylindol-3-yl)methylene]-3-(3-morpholinopropyl)-2,4-dihydrofuro[3,2-g][1,3]be (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) 3.59 8.34 -12.63 0 7 0 60 473.573 5 ↓
Mid Mid (pH 6-8) 3.59 10.61 -49.98 1 7 1 61 474.581 5 ↓
Lo Low (pH 4.5-6) 3.59 13.47 -127.99 2 7 2 62 475.589 5 ↓

Analogs

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Popular Name: (7Z)-7-[(1-ethylindol-3-yl)methylene]-9-methyl-3-(3-morpholinopropyl)-2,4-dihydrofuro[3,2-g][1,3]ben (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) 3.96 9.25 -12.23 0 7 0 60 487.6 6 ↓
Mid Mid (pH 6-8) 3.96 11.53 -49.78 1 7 1 61 488.608 6 ↓
Lo Low (pH 4.5-6) 3.96 14.39 -127.69 2 7 2 62 489.616 6 ↓

Analogs

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Popular Name: (7Z)-7-[(5-methoxy-1-methyl-indol-3-yl)methylene]-9-methyl-3-(3-morpholinopropyl)-2,4-dihydrofuro[3, (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) 3.62 7.63 -14.47 0 8 0 69 503.599 6 ↓
Mid Mid (pH 6-8) 3.62 9.9 -52.12 1 8 1 71 504.607 6 ↓
Lo Low (pH 4.5-6) 3.62 12.76 -129.94 2 8 2 72 505.615 6 ↓

Analogs

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Popular Name: (7Z)-7-[(1-ethyl-5-methoxy-indol-3-yl)methylene]-9-methyl-3-(3-morpholinopropyl)-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) 4.00 8.54 -14.14 0 8 0 69 517.626 7 ↓
Mid Mid (pH 6-8) 4.00 10.81 -51.75 1 8 1 71 518.634 7 ↓
Lo Low (pH 4.5-6) 4.00 13.69 -129.58 2 8 2 72 519.642 7 ↓

Parameters Provided:

ring.id = 551091
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 = 551091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=551091&filter.purchasability=annotated

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