UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (NE)-N-(1-ethyl-2-hydroxy-indol-3-yl)imino-1-sulfanyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]formamid (NE)-N-(1-ethyl-2-hydroxy-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) 2.31 7.15 -14.52 2 6 0 68 332.429 6 ↓
Ref Reference (pH 7) 3.26 5.63 -33.43 3 6 1 75 333.437 5 ↓
Ref Reference (pH 7) 2.31 7.01 -13.27 2 6 0 68 332.429 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-(1-ethyl-2-hydroxy-indol-3-yl)imino-1-sulfanyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]formamid (NE)-N-(1-ethyl-2-hydroxy-indol-…

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) 2.31 7.04 -13.31 2 6 0 68 332.429 6 ↓
Ref Reference (pH 7) 2.31 7.18 -14.39 2 6 0 68 332.429 6 ↓
Hi High (pH 8-9.5) 3.26 6.81 -53.56 1 6 -1 76 331.421 5 ↓

Parameters Provided:

ring.id = 225687
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 = 225687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225687&filter.purchasability=annotated

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