UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-y (5-methyl-4,6,7,8-tetrahydropyra…

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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) 2.33 8.32 -54.97 1 8 1 81 393.471 3 ↓
Hi High (pH 8-9.5) 2.33 6.1 -19.77 0 8 0 80 392.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-y (5-methyl-4,6,7,8-tetrahydropyra…

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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) 2.33 8.3 -55.27 1 8 1 81 393.471 3 ↓
Hi High (pH 8-9.5) 2.33 6.08 -19.91 0 8 0 80 392.463 3 ↓

Parameters Provided:

ring.id = 416647
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 = 416647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=416647&filter.purchasability=annotated

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