UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-3-[[(2S)-tetrahydrofuran-2-y (2S)-1-(2-isopropyl-1-methyl-6,7…

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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) 1.18 4.19 -29.62 2 6 1 61 338.472 7 ↓
Mid Mid (pH 6-8) 1.18 6.46 -96.82 3 6 2 62 339.48 7 ↓
Lo Low (pH 4.5-6) 1.18 5.9 -41.17 2 6 1 61 338.472 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-isopropyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-3-[[(2S)-tetrahydrofuran-2-y (2R)-1-(2-isopropyl-1-methyl-6,7…

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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) 1.18 4.17 -29.29 2 6 1 61 338.472 7 ↓
Mid Mid (pH 6-8) 1.18 6.38 -96.33 3 6 2 62 339.48 7 ↓
Lo Low (pH 4.5-6) 1.18 5.83 -45.03 2 6 1 61 338.472 7 ↓

Parameters Provided:

ring.id = 365686
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 = 365686 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=365686&filter.purchasability=annotated

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