UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone 2-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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) -0.12 5.62 -85.37 3 5 2 41 268.405 3 ↓
Hi High (pH 8-9.5) -0.12 3.27 -38.36 2 5 1 40 267.397 3 ↓
Hi High (pH 8-9.5) -0.12 0.79 -6.92 1 5 0 39 266.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone 2-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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) -0.12 4.99 -85.04 3 5 2 41 268.405 3 ↓
Hi High (pH 8-9.5) -0.12 2.64 -37.67 2 5 1 40 267.397 3 ↓
Hi High (pH 8-9.5) -0.12 0.13 -7.92 1 5 0 39 266.389 3 ↓

Parameters Provided:

ring.id = 589102
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 = 589102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589102&filter.purchasability=annotated

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