UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E,5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylene]thiazolidin-4-one (2E,5E)-2-(2,3-dichlorophenyl)im…

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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) 6.54 12.42 -16.8 1 7 0 96 459.314 4 ↓
Hi High (pH 8-9.5) 7.00 10.83 -45.25 0 7 -1 99 458.306 4 ↓
Hi High (pH 8-9.5) 7.00 10.32 -49.53 0 7 -1 99 458.306 4 ↓

Analogs

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Popular Name: (2E,5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylene]thiazolidin-4-one (2E,5E)-2-(2,3-dichlorophenyl)im…

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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) 6.36 12.47 -12.73 1 7 0 96 459.314 4 ↓
Hi High (pH 8-9.5) 6.81 10.99 -37.86 0 7 -1 99 458.306 4 ↓
Hi High (pH 8-9.5) 6.81 10.28 -42.3 0 7 -1 99 458.306 4 ↓

Analogs

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Popular Name: (2E,5E)-2-(4-methoxyphenyl)imino-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylene]thiazolidin- (2E,5E)-2-(4-methoxyphenyl)imino…

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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) 6.28 11.13 -10.28 1 5 0 59 443.45 5 ↓
Ref Reference (pH 7) 6.28 11.54 -11.11 1 5 0 59 443.45 5 ↓

Analogs

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Popular Name: 5-{[1-(4-chlorophenyl)-1H-pyrrol-2-yl]methylene}-3-(2-methoxyethyl)-2-(phenylimino)-1,3-thiazolidin-4-one 5-{[1-(4-chlorophenyl)-1H-pyrrol…

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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) 5.87 13.47 -10.23 0 5 0 49 437.952 6 ↓
Ref Reference (pH 7) 5.87 13.3 -10.53 0 5 0 49 437.952 6 ↓

Parameters Provided:

ring.id = 65943
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 = 65943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65943&filter.purchasability=annotated

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