UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclohexanone (2R)-2-[(9aR)-1,3,4,5,7,8,9,9a-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) 1.46 7.18 -32 1 3 1 25 237.367 1 ↓
Hi High (pH 8-9.5) 1.46 5.27 -5.71 0 3 0 24 236.359 1 ↓
Mid Mid (pH 6-8) 1.46 6.84 -29.66 1 3 1 25 237.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]cyclohexanone (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-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) 1.46 6.99 -32.15 1 3 1 25 237.367 1 ↓
Hi High (pH 8-9.5) 1.46 5.06 -5.23 0 3 0 24 236.359 1 ↓
Mid Mid (pH 6-8) 1.46 6.63 -29.72 1 3 1 25 237.367 1 ↓

Parameters Provided:

ring.id = 313350
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 = 313350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=313350&filter.purchasability=annotated

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