UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41532709
41532709
41532962
41532962
41532966
41532966
33583630
33583630
33583634
33583634

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Popular Name: (2R)-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-2-(3-pyridyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5- (2R)-3-[(E)-3-(2-furyl)prop-2-en…

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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) 1.02 8.95 -69.25 1 7 0 91 393.443 7 ↓
Lo Low (pH 4.5-6) 1.02 8.05 -46.1 2 7 1 88 394.451 7 ↓

Analogs

41532962
41532962
41532966
41532966
33583630
33583630
33583634
33583634

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-2-(3-pyridyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5- (2S)-3-[(E)-3-(2-furyl)prop-2-en…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.02 9.5 -72.61 1 7 0 91 393.443 7 ↓
Lo Low (pH 4.5-6) 1.02 8.61 -50.21 2 7 1 88 394.451 7 ↓

Parameters Provided:

ring.id = 545035
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 = 545035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=545035&filter.purchasability=annotated

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