UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[3-(2,2-dicyanovinyl)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl]piperidine-4 1-[3-(2,2-dicyanovinyl)-7-methyl…

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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) 1.17 0.89 -22.33 2 8 0 128 362.393 3 ↓

Analogs

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Popular Name: 1-[3-(2-carbamoyl-2-cyano-vinyl)-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4-yl]pip 1-[3-(2-carbamoyl-2-cyano-vinyl)…

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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) 0.11 -3.3 -21.83 4 9 0 147 380.408 4 ↓

Analogs

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Popular Name: 1-[3-[2-(allylcarbamoyl)-2-cyano-vinyl]-7-methyl-2-oxo-1,5-diazabicyclo[4.4.0]deca-3,5,7,9-tetraen-4 1-[3-[2-(allylcarbamoyl)-2-cyano…

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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) 1.13 -1.86 -21.5 3 9 0 133 420.473 6 ↓

Parameters Provided:

ring.id = 1846
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 = 1846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1846&filter.purchasability=annotated

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