UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-N-(2-pyridylmethyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a] 5-methyl-N-(2-pyridylmethyl)-N-[…

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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) 0.84 8.52 -54.07 1 7 1 65 370.477 5 ↓
Hi High (pH 8-9.5) 0.84 6.3 -17.6 0 7 0 63 369.469 5 ↓
Lo Low (pH 4.5-6) 0.84 8.94 -85.86 2 7 2 66 371.485 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-(2-pyridylmethyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a] 5-methyl-N-(2-pyridylmethyl)-N-[…

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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) 0.84 9.75 -49.7 1 7 1 65 370.477 5 ↓
Hi High (pH 8-9.5) 0.84 7.53 -16.93 0 7 0 63 369.469 5 ↓
Lo Low (pH 4.5-6) 0.84 9.33 -84.7 2 7 2 66 371.485 5 ↓

Parameters Provided:

ring.id = 400825
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 = 400825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=400825&filter.purchasability=annotated

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