UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2886258
2886258
2886259
2886259
4148005
4148005
4873914
4873914
4873924
4873924

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Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)propionam N-(3-cyano-5,6-dihydro-4H-cyclop…

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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) 1.92 1.29 -12.89 1 8 0 116 359.411 5 ↓

Analogs

28228100
28228100
2781192
2781192
2780847
2780847
2777526
2777526

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(3-methylpyrazol-1-yl)propionamide N-(3-cyano-5,6-dihydro-4H-cyclop…

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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) 1.81 0.72 -10.21 1 5 0 70 300.387 4 ↓

Parameters Provided:

ring.id = 234293
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 = 234293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=234293&filter.purchasability=annotated

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