UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-1-ethyl-5-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylamino]-4,5,6,7-tetrahydroindazole-3-car (5R)-1-ethyl-5-[2-(1,2,3,5,6,7-h…

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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) 2.17 9.56 -122.79 3 6 1 79 347.483 6 ↓
Hi High (pH 8-9.5) 2.17 8.38 -77.88 2 6 0 74 346.475 6 ↓
Mid Mid (pH 6-8) 2.17 7.31 -77.74 2 6 0 78 346.475 6 ↓

Analogs

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Popular Name: (5S)-1-ethyl-5-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylamino]-4,5,6,7-tetrahydroindazole-3-car (5S)-1-ethyl-5-[2-(1,2,3,5,6,7-h…

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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) 2.17 9.53 -123.3 3 6 1 79 347.483 6 ↓
Hi High (pH 8-9.5) 2.17 8.37 -74.83 2 6 0 74 346.475 6 ↓
Mid Mid (pH 6-8) 2.17 7.29 -77.56 2 6 0 78 346.475 6 ↓

Parameters Provided:

ring.id = 598402
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 = 598402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=598402&filter.purchasability=annotated

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