UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-cyclopropyl-6,7-dihydro-4H-imidazo[4 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 2.21 10.28 -30.08 1 5 1 43 343.495 3 ↓
Hi High (pH 8-9.5) 2.21 9.82 -15.33 0 5 0 41 342.487 3 ↓
Lo Low (pH 4.5-6) 2.21 11.98 -45.4 1 5 1 43 343.495 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(1-cyclopropyl-6,7-dihydro-4H-imidazo[4 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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) 2.21 10.2 -29.42 1 5 1 43 343.495 3 ↓
Hi High (pH 8-9.5) 2.21 9.73 -13.76 0 5 0 41 342.487 3 ↓
Lo Low (pH 4.5-6) 2.21 11.9 -46.59 1 5 1 43 343.495 3 ↓

Parameters Provided:

ring.id = 340168
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 = 340168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=340168&filter.purchasability=annotated

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