UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-butyl-5-[2-keto-2-(5-methoxy-1,2-dimethyl-indol-3-yl)ethoxy]-7-methyl-coumarin 4-butyl-5-[2-keto-2-(5-methoxy-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) 5.84 15.12 -24.88 0 6 0 71 447.531 8 ↓

Analogs

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Popular Name: 5-[2-keto-2-(5-methoxy-1,2-dimethyl-indol-3-yl)ethoxy]-4,7-dimethyl-coumarin 5-[2-keto-2-(5-methoxy-1,2-dimet…

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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) 4.42 4.5 -19.64 0 6 0 70 405.45 5 ↓

Analogs

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Popular Name: 5-[2-(1,2-dimethylindol-3-yl)-2-keto-ethoxy]-4-ethyl-7-methyl-coumarin 5-[2-(1,2-dimethylindol-3-yl)-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) 4.85 4.59 -15.06 0 5 0 61 389.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-[2-keto-2-(5-methoxy-1,2-dimethyl-indol-3-yl)ethoxy]-7-methyl-coumarin 4-ethyl-5-[2-keto-2-(5-methoxy-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) 4.89 4.77 -18.57 0 6 0 70 419.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[2-(1,2-dimethylindol-3-yl)-2-keto-ethoxy]-4,7-dimethyl-coumarin 5-[2-(1,2-dimethylindol-3-yl)-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) 4.39 4.32 -15.64 0 5 0 61 375.424 4 ↓

Analogs

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Popular Name: 5-[2-(1,2-dimethylindol-3-yl)-2-keto-ethoxy]-7-methyl-4-propyl-coumarin 5-[2-(1,2-dimethylindol-3-yl)-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) 5.24 4.56 -15.1 0 5 0 61 403.478 6 ↓

Parameters Provided:

ring.id = 232281
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 = 232281 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=232281&filter.purchasability=annotated

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