UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41532974
41532974
33588179
33588179
33588181
33588181

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Popular Name: (2R)-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-1-[2-(1-piperidyl)ethyl]-2-(4-pyridyl)-2H-pyrrol-5-on (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) 1.48 10.23 -69.58 1 7 0 91 407.47 7 ↓
Lo Low (pH 4.5-6) 1.48 9.34 -50.12 2 7 1 88 408.478 7 ↓

Analogs

39849527
39849527
39849528
39849528
41532712
41532712

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Popular Name: (2S)-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-1-[2-(1-piperidyl)ethyl]-2-(4-pyridyl)-2H-pyrrol-5-on (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) 1.48 9.76 -67.45 1 7 0 91 407.47 7 ↓
Lo Low (pH 4.5-6) 1.48 8.87 -47.32 2 7 1 88 408.478 7 ↓

Parameters Provided:

ring.id = 545096
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 = 545096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=545096&filter.purchasability=annotated

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