UCSF
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Analogs

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Popular Name: [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thian-3-yl]meth [(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-…

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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) -0.44 1.82 -110.9 4 5 2 69 303.472 2 ↓
Hi High (pH 8-9.5) -0.44 1.46 -43.12 3 5 1 68 302.464 2 ↓
Hi High (pH 8-9.5) -0.44 -0.37 -10.55 2 5 0 67 301.456 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,1-dioxo-thian-3-yl]meth [(3S)-3-[(9aS)-1,3,4,5,7,8,9,9a-…

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) -0.44 1.92 -110.1 4 5 2 69 303.472 2 ↓
Hi High (pH 8-9.5) -0.44 1.12 -42.63 3 5 1 68 302.464 2 ↓
Hi High (pH 8-9.5) -0.44 0.24 -53.16 3 5 1 68 302.464 2 ↓

Parameters Provided:

ring.id = 287994
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 = 287994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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